Subcellular Location: Chromosome

Found 500 associated metabolites.

471 associated genes. ACTR8, ADNP, ADPRS, AHDC1, ANG, ANKRD31, APLF, ARGLU1, ASF1A, ASH1L, ATR, AUNIP, AURKB, BAHD1, BANF1, BAP1, BCL11A, BIRC5, BLM, BMS1, BOD1L1, BOP1, BRCA1, BRD1, BRD2, BRD3, BRD4, BRD7, BRIX1, BRME1, BRPF1, BYSL, C14orf39, C1orf131, C1orf146, CAMP, CARM1, CAST, CBX2, CBX5, CBX6, CCDC137, CCDC86, CCNL1, CDC45, CDCA2, CDCA5, CDK2AP1, CDYL, CENPB, CENPE, CENPH, CENPU, CGAS, CHAMP1, CHD1L, CHD5, CHEK1, CHL1, CIP2A, CLOCK, CNTD1, CNTRL, COQ7, CTBP1-DT, CTCF, CTCFL, CYREN, DDB2, DDI2, DDX11, DDX18, DDX21, DDX23, DDX27, DLC1, DMC1, DNMT3A, DNTTIP1, DNTTIP2, DTL, DYNLL1, DYRK1B, EBNA1BP2, EED, EEF1AKMT3, EHMT1, EHMT2, ELL3, EMG1, EMX1, EP300, EPOP, ERCC4, ERCC5, ERCC6L, ESCO1, ESCO2, ESRRB, ETV4, EXD2, EXOSC8, EZH2, FAAP20, FAM111A, FAM47E, FAM9B, FANCE, FBH1, FBXO11, FBXW7, FH, FMR1, FTSJ3, GATAD2A, GATAD2B, GCNA, GET4, GINS1, GINS2, GINS3, GINS4, GLYR1, GNL3, GRWD1, GTF2B, GTPBP10, H1-0, H1-1, H1-10, H1-5, H1-6, H1-7, H1-8, H1-9P, H2AB1, H2AB2, H2AB3, H2AJ, H2AL3, H2AX, H2AZ1, H2AZ2, H2BC1, H2BC15, H2BK1, H2BN1, H2BW1, H3-3A, H3-3B, H3-7, H3Y1, H3Y2, H4C7, HASPIN, HDAC3, HDAC8, HELB, HELQ, HMCES, HMG20B, HMGA1, HMGB1, HMGB1P1, HMGB2, HMGB3, HMGB4, HNRNPU, HORMAD1, HORMAD2, HOXA13, HP1BP3, HPF1, HROB, HSF2BP, HSF5, HTATSF1, IHO1, IK, IL33, ING5, INO80, INTS7, IRAG2, JADE1, KAT2A, KAT5, KAT7, KAT8, KDM1A, KDM1B, KDM2A, KDM2B, KDM8, KHDC3L, KIF4A, KMT2E, KMT5A, KMT5B, KMT5C, KRR1, LLPH, LOXL2, LRIF1, MACROH2A1, MACROH2A2, MAD2L2, MARCHF6-DT, MAU2, MBD1, MBD2, MBD3, MBD5, MBD6, MBTD1, MCM2, MCM3, MCM3AP, MCM4, MCM5, MCM6, MCM7, MCM8, MCM9, MDC1, MEI4, MEIOB, MIS18A, MKI67, MLH1, MLLT3, MMS22L, MORC2, MORC3, MPHOSPH10, MPHOSPH8, MRE11, MSH2, MSH4, MSH6, MSL2, MYCL, MYT1L, NARF, NBN, NCAPD2, NCAPG, NCAPH, NCAPH2, NCL, NCOA4, NEIL1, NEIL3, NELFE, NFAT5, NHEJ1, NIFK, NIPBL, NOC2L, NOL6, NOL7, NOL8, NONO, NR3C1, NSD1, NSD2, NSD3, NSFL1C, NUCKS1, NUMA1, NUP98, NUSAP1, OARD1, OBI1, OIP5, ORC3, ORC5, PAK1, PARP1, PARP2, PARP3, PAXIP1, PAXX, PCM1, PDS5A, PDS5B, PELI1, PES1, PHF14, PIN4, PNKP, POLH, POLL, POLQ, POLR1A, POLR1B, POLR1G, POLR2A, PPHLN1, PPP1R7, PRAME, PRC1, PRDM7, PRDM9, PRIMPOL, PRM1, PRM2, PRM3, PRMT5, PRMT9, PRR14, PRR19, PUM3, PWP1, QSER1, RAD1, RAD17, RAD21, RAD21L1, RAD50, RAD51, RAD51AP1, RADX, RBBP6, RBBP8, RBL2, RBM19, RBM34, RCC1, RCC2, RCCD1, REC114, REC8, RECQL, RECQL4, RECQL5, REDIC1, REPIN1, RER, RHNO1, RIF1, RNF138, RNF169, RNF2, RNF212, RNF212B, RPF2, RRP1, RRP1B, RSL1D1, RSPH1, RTF2, SAMD1, SAMHD1, SCP2, SELENOO, SETD1A, SETD1B, SETD2, SETD5, SETD7, SETDB1, SETDB2, SETMAR, SETX, SHLD1, SHLD2, SHLD3, SHOC1, SIRT2, SIRT6, SIRT7, SLFN11, SMARCA2, SMARCA4, SMARCA5, SMC1A, SMC1B, SMC2, SMC3, SMC4, SMC5, SMC6, SMCHD1, SPATA22, SPINDOC, SPO11, SPOCD1, SPRTN, SRPK1, SRPK2, SSRP1, STAG1, STAG2, STAG3, STK38, SUPT16H, SURF6, SUV39H2, SYCE1, SYCE2, SYCE3, SYCP1, SYCP2, SYCP3, TADA2A, TASOR, TERF1, TERF2, TERF2IP, TET1, TET2, TET3, TEX11, TEX12, TEX264, TGM2, TIMELESS, TNP1, TNP2, TONSL, TOP1, TOP1MT, TOP6BL, TOPBP1, TP53BP1, TP53TG5, TRAIP, TRIM37, TRIP13, UBAP2, UBAP2L, UBQLN4, UBR2, UFL1, UHRF2, USP11, USP37, USP51, USP7, UTP4, UTP6, UVSSA, WAPL, WDR4, WDR82, WRAP53, WRN, XNDC1N, XNDC1N-ZNF705EP-ALG1L9P, XPC, XRCC1, XRCC4, XRCC5, XRCC6, ZBTB38, ZBTB4, ZC3H4, ZCWPW1, ZEB2, ZFR, ZFX, ZMYND11, ZMYND8, ZNF202, ZNF276, ZNF410, ZNF618, ZNF768, ZNF830, ZRANB3

Apiin

7-(((2S,3R,4S,5S,6R)-3-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

C26H28O14 (564.1479)


Apiin is a beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4-dihydroxyflavon-7-yl moiety at the anomeric position. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone and a glycosyloxyflavone. It is functionally related to an apigenin. It is a conjugate acid of an apiin(1-). Apiin is a natural product found in Crotalaria micans, Limonium axillare, and other organisms with data available. See also: Chamomile (part of); Chamaemelum nobile flower (part of). Apiin is found in celery leaves. Apiin is a constituent of parsley (Petroselinum crispum) and of the flowers of Anthemis nobilis (Roman chamomile). First isolated in 1843 Apiin is a chemical compound isolated from parsley and celery Constituent of parsley (Petroselinum crispum) and of the flowers of Anthemis nobilis (Roman chamomile). First isol. in 1843 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2350 Apiin, a major constituent of Apium graveolens leaves with anti-inflammatory properties. Apiin shows significant inhibitory activity on nitrite (NO) production (IC50 = 0.08 mg/mL) in-vitro and iNOS expression (IC50 = 0.049 mg/ mL) in LPS-activated J774.A1 cells[1]. Apiin, a major constituent of Apium graveolens leaves with anti-inflammatory properties. Apiin shows significant inhibitory activity on nitrite (NO) production (IC50 = 0.08 mg/mL) in-vitro and iNOS expression (IC50 = 0.049 mg/ mL) in LPS-activated J774.A1 cells[1].

   

Bergaptol

7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy- (8CI)(9CI)

C11H6O4 (202.0266)


Bergaptol is a member of psoralens and a 5-hydroxyfurocoumarin. It is a conjugate acid of a bergaptol(1-). Bergaptol is a natural product found in Citrus canaliculata, Hansenia forbesii, and other organisms with data available. Bergaptol is a secondary metabolite of psoralen which has been hydroxylated by liver enzymes during phase I metabolism. Bergaptol is a biomarker for the consumption of citrus fruits. Present in various citrus subspecies Bergaptol is found in many foods, some of which are common hazelnut, hazelnut, alaska blueberry, and groundcherry. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Bergaptol is an inhibitor of debenzylation of the CYP3A4 enzyme with an IC50 of 24.92 uM. Recent studies have shown that it has anti-proliferative and anti-cancer properties. Bergaptol is an inhibitor of debenzylation of the CYP3A4 enzyme with an IC50 of 24.92 uM. Recent studies have shown that it has anti-proliferative and anti-cancer properties.

   

Irisfloretin

8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-

C20H18O8 (386.1002)


Irisflorentin is a member of 4-methoxyisoflavones. Irisflorentin is a natural product found in Iris tectorum, Iris leptophylla, and other organisms with data available. Irisflorentin, a naturally occurring isoflavone, is an abundant active constituent in Belamcanda chinensis. Irisflorentin markedly reduces the transcriptional and translational levels of inducible nitric oxide synthase (iNOS) as well as the production of NO. Anti-inflammatory activity[1]. Irisflorentin, a naturally occurring isoflavone, is an abundant active constituent in Belamcanda chinensis. Irisflorentin markedly reduces the transcriptional and translational levels of inducible nitric oxide synthase (iNOS) as well as the production of NO. Anti-inflammatory activity[1].

   

Isosakuranetin

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (2S)-

C16H14O5 (286.0841)


4-methoxy-5,7-dihydroxyflavanone is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4 (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4-methoxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. Isosakuranetin is a natural product found in Ageratina altissima, Chromolaena odorata, and other organisms with data available. Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia. Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia.

   

3,4-Dihydro-2H-1-benzopyran-2-one

InChI=1/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H

C9H8O2 (148.0524)


3,4-Dihydro-2H-1-benzopyran-2-one, also known as 3,4-dihydrocoumarin or 1,2-benzodihydropyrone, belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position. 3,4-Dihydro-2H-1-benzopyran-2-one exists in all living organisms, ranging from bacteria to humans. 3,4-Dihydro-2H-1-benzopyran-2-one is a sweet, almond, and cinnamon tasting compound. 3,4-Dihydro-2H-1-benzopyran-2-one has been detected, but not quantified, in several different foods, such as green vegetables, pulses, sour cherries, and tarragons. A chromanone that is the 3,4-dihydro derivative of coumarin. 3,4-dihydrocoumarin is a white to pale yellow clear oily liquid with a sweet odor. Solidifies around room temperature. (NTP, 1992) 3,4-dihydrocoumarin is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It is functionally related to a coumarin. 3,4-Dihydrocoumarin is a natural product found in Glebionis segetum, Prunus mahaleb, and other organisms with data available. Isolated from Melilotus officinalis (sweet clover). Flavouring ingredient. 3,4-Dihydro-2H-1-benzopyran-2-one is found in many foods, some of which are sour cherry, tarragon, green vegetables, and pulses. A chromanone that is the 3,4-dihydro derivative of coumarin. [Raw Data] CB236_3; 4-Dihydrocoumarin_pos_20eV_CB000080.txt [Raw Data] CB236_3; 4-Dihydrocoumarin_pos_30eV_CB000080.txt [Raw Data] CB236_3; 4-Dihydrocoumarin_pos_10eV_CB000080.txt Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1]. Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1]. Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1].

   

Furanodienone

CYCLODECA(B)FURAN-4(7H)-ONE, 8,11-DIHYDRO-3,6,10-TRIMETHYL-, (5E,9E)-

C15H18O2 (230.1307)


Furanodienone is a germacrane sesquiterpenoid. (5E,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one is a natural product found in Curcuma amada, Curcuma aeruginosa, and other organisms with data available. Isofuranodienone is a constituent of Curcuma zedoaria (zedoary). Constituent of Curcuma zedoaria (zedoary) Furanodienone is one of the major bioactive constituents derived from Rhizoma Curcumae. Furanodienone induced apoptosis[1]. Furanodienone is one of the major bioactive constituents derived from Rhizoma Curcumae. Furanodienone induced apoptosis[1].

   

Friedelin

3(2H)-PICENONE, EICOSAHYDRO-4,4A,6B,8A,11,11,12B,14A-OCTAMETHYL-, (4R-(4.ALPHA.,4A.ALPHA.,6A.BETA.,6B.ALPHA.,8A.ALPHA.,12A.ALPHA.,12B.BETA.,14A.ALPHA.,14B.BETA.))-

C30H50O (426.3861)


Friedelin is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone. Friedelin is a natural product found in Diospyros eriantha, Salacia chinensis, and other organisms with data available. A pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. Friedelin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Friedelin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Friedelin can be found in a number of food items such as pomegranate, sugar apple, apple, and mammee apple, which makes friedelin a potential biomarker for the consumption of these food products. Friedelin is a triterpenoid chemical compound found in Azima tetracantha, Orostachys japonica, and Quercus stenophylla. Friedelin is also found in the roots of the Cannabis plant .

   

Dihydrocucurbitacin B

[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate

C32H48O8 (560.3349)


23,24-dihydrocucurbitacin B is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It is functionally related to a cucurbitacin B. Dihydrocucurbitacin B is a natural product found in Bryonia alba, Citrullus colocynthis, and other organisms with data available. Dihydrocucurbitacin B, a triterpene isolated from Cayaponia tayuya roots, inhibits nuclear factor of activated T cells (NFAT), induces cell cycle arrested in the G0 phase, and inhibits delayed type hypersensitivity[1]. Dihydrocucurbitacin B, a triterpene isolated from Cayaponia tayuya roots, inhibits nuclear factor of activated T cells (NFAT), induces cell cycle arrested in the G0 phase, and inhibits delayed type hypersensitivity[1].

   

Cirsilineol

4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-

C18H16O7 (344.0896)


Cirsilineol, also known as 4,5-dihydroxy-3,6,7-trimethoxy-flavone or anisomelin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, cirsilineol is considered to be a flavonoid lipid molecule. Cirsilineol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cirsilineol can be found in a number of food items such as common thyme, tarragon, common sage, and hyssop, which makes cirsilineol a potential biomarker for the consumption of these food products. Cirsilineol is a bioactive flavone isolated from Artemisia and from Teucrium gnaphalodes . Cirsilineol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3 and hydroxy groups at positions 5 and 4 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. Cirsilineol is a natural product found in Thymus herba-barona, Salvia tomentosa, and other organisms with data available. See also: Tangerine peel (part of).

   

Anagyrine

7,14-Methano-4H,6H-dipyrido(1,2-a:1,2-e)(1,5)diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-, (7R-(7alpha,7aalpha,14alpha))-

C15H20N2O (244.1576)


Anagyrine is an alkaloid. Anagyrine is a natural product found in Daphniphyllum oldhamii, Ormosia fordiana, and other organisms with data available. Thermospine is a natural product found in Platycelyphium voense, Thermopsis mongolica, and other organisms with data available. Thermopsine is a quinolizidine alkaloid isolated from the fruits and pods and stem bark of Sophora velutina subsp. Thermopsine has antibacterial activity[1].

   

Linamarin

2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propanenitrile

C10H17NO6 (247.1056)


Linamarin is a beta-D-glucoside. It is functionally related to a 2-hydroxy-2-methylpropanenitrile. Linamarin is a natural product found in Osteospermum ecklonis, Lotus arenarius, and other organisms with data available. Linamarin is found in coffee and coffee products. Linamarin occurs in manioc (Manihot utilissimus), flax (Linum usitatissimum), Phaseolus lunatus (butter bean), Trifolium repens (white clover) and other plants. First isloated in 1830. Occurs in manioc (Manihot utilissimus), flax (Linum usitatissimum), Phaseolus lunatus (butter bean), Trifolium repens (white clover) and other plants. First isol in 1830. Linamarin is found in many foods, some of which are gooseberry, chinese broccoli, cascade huckleberry, and leek. Linamarin is found in coffee and coffee products. Linamarin occurs in manioc (Manihot utilissimus), flax (Linum usitatissimum), Phaseolus lunatus (butter bean), Trifolium repens (white clover) and other plants. First isloated in 1830. Linamarin, a natural compound, possesses anticancer activity[1]. Linamarin, a natural compound, possesses anticancer activity[1].

   

Tolvin

5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7.0^{8,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride

C18H21ClN2 (300.1393)


A tetracyclic compound with antidepressant effects. It may cause drowsiness and hematological problems. Its mechanism of therapeutic action is not well understood, although it apparently blocks alpha-adrenergic, histamine H1, and some types of serotonin receptors. D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent Mianserin hydrochloride (Org GB 94) is a H1 receptor inverse agonist and is a psychoactive agent of the tetracyclic antidepressant. Mianserin hydrochloride (Org GB 94) is a H1 receptor inverse agonist and is a psychoactive agent of the tetracyclic antidepressant.

   

2,2':5',2'-Terthiophene

2,2 inverted exclamation mark :5 inverted exclamation mark ,2 inverted exclamation mark inverted exclamation mark -Terthiophene

C12H8S3 (247.9788)


2,2:5,2-terthiophene is a terthiophene. 2,2:5,2-Terthiophene is a natural product found in Schoenia cassiniana, Lawrencella rosea, and other organisms with data available. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D010575 - Pesticides > D007306 - Insecticides D003879 - Dermatologic Agents D016573 - Agrochemicals 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene. 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene.

   

Fustin

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, (2R,3R)-rel-

C15H12O6 (288.0634)


Fustin is a natural product found in Acacia vestita, Acacia carneorum, and other organisms with data available. See also: Cotinus coggygria whole (part of); Toxicodendron succedaneum whole (part of). A dihydroflavonol that is the 2,3-dihydro derivative of fisetin. Fustinis ((±)-Fustin; 3,7,3',4'-Tetrahydroxyflavanone) is a potent amyloid β (Aβ) inhibitor. Fustinis ((±)-Fustin; 3,7,3',4'-Tetrahydroxyflavanone) increases the expression of acetylcholine (ACh) levels, choline acetyltransferase (ChAT) activity, and ChAT gene induced by Aβ (1-42). Fustinis ((±)-Fustin; 3,7,3',4'-Tetrahydroxyflavanone) decreases in acetyl cholinesterase (AChE) activity and AChE gene expression induced by Aβ (1-42). Fustinis ((±)-Fustin; 3,7,3',4'-Tetrahydroxyflavanone) increases muscarinic M1 receptor gene expression and muscarinic M1 receptor binding activity. Fustinis ((±)-Fustin; 3,7,3',4'-Tetrahydroxyflavanone) can be used for Alzheimer's disease research[1].

   

3-Hexen-1-ol

(3Z)-3-Hexen-1-ol ; (z)-3-hexen-1-o;3-Hexen-1-ol;Cis-3-Hexenol

C6H12O (100.0888)


(Z)-hex-3-en-1-ol is a hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. It has a role as an insect attractant, a plant metabolite and a fragrance. cis-3-Hexen-1-ol is a natural product found in Lonicera japonica, Santolina corsica, and other organisms with data available. cis-3-hexen-1-ol is a metabolite found in or produced by Saccharomyces cerevisiae. 3-Hexen-1-ol, also known as 1-hydroxy-3-hexene, is a colourless oily liquid with an intense grassy-green odour of freshly cut green grass and leaves. It is produced in small amounts by most plants and it acts as an attractant to many predatory insects. 3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavours and in perfumes. The yearly production is about 30 tonnes. 3-Hexen-1-ol is found in black elderberry. It is used as tea flavourant. Preferred to (E)-isomer in perfumes and flavours to add natural `green notes. Occurs in geranium, tea, citrus and other oils, and many fruits, e.g. banana, concord grape, quince. (Z)-3-Hexen-1-ol is found in many foods, some of which are allspice, dill, citrus, and garden tomato (variety). A hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2]. cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2].

   

Tropate

Tropicamide impurity C, European Pharmacopoeia (EP) Reference Standard

C9H10O3 (166.063)


Tropic acid is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a human xenobiotic metabolite. It is functionally related to a propionic acid and a hydratropic acid. It is a conjugate acid of a tropate. Tropic acid is a natural product found in Hyoscyamus muticus, Datura stramonium, and other organisms with data available. Tropic acid is a metabolite found in or produced by Saccharomyces cerevisiae. Tropate, also known as Tropic acid or alpha-(Hydroxymethyl)phenylacetic acid, is classified as a beta hydroxy acid or a Beta hydroxy acid derivative. Beta hydroxy acids are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Tropate is considered to be soluble in water and acidic. Tropate can be synthesized from hydratropic acid and propionic acid. Tropate can be synthesized into tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. KEIO_ID T059 Tropic acid (DL-Tropic acid) is a laboratory reagent used in the chemical synthesis of Atropine and Hyoscyamine[1]. Tropic acid (DL-Tropic acid) is a laboratory reagent used in the chemical synthesis of Atropine and Hyoscyamine[1].

   

Monuron

3-(p-Chlorophenyl)-1,1-dimethylurea

C9H11ClN2O (198.056)


CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7858; ORIGINAL_PRECURSOR_SCAN_NO 7856 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7928; ORIGINAL_PRECURSOR_SCAN_NO 7925 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7944; ORIGINAL_PRECURSOR_SCAN_NO 7942 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3857; ORIGINAL_PRECURSOR_SCAN_NO 3854 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7900; ORIGINAL_PRECURSOR_SCAN_NO 7898 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3846; ORIGINAL_PRECURSOR_SCAN_NO 3844 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7885; ORIGINAL_PRECURSOR_SCAN_NO 7882 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3870; ORIGINAL_PRECURSOR_SCAN_NO 3866 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7933; ORIGINAL_PRECURSOR_SCAN_NO 7931 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3859; ORIGINAL_PRECURSOR_SCAN_NO 3857 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3877; ORIGINAL_PRECURSOR_SCAN_NO 3875 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3866; ORIGINAL_PRECURSOR_SCAN_NO 3861

   

propachlor

propachlor

C11H14ClNO (211.0764)


D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 708 CONFIDENCE standard compound; INTERNAL_ID 3622 CONFIDENCE standard compound; INTERNAL_ID 8397

   

1-Methyluric acid

1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

C6H6N4O3 (182.044)


1-Methyluric acid is one of the three main theophylline metabolites in man. 1-Methyluric acid is one of the purine components in urinary calculi. Methylated purines originate from the metabolism of methylxanthines (caffeine, theophylline and theobromine). Methyluric acids are indistinguishable from uric acid by simple methods routinely used in clinical laboratories, requiring the use of high-performance liquid chromatography (HPLC). Purine derivatives in urinary calculi could be considered markers of abnormal purine metabolism. The content of a purine derivative in stone depends on its average urinary excretion in the general population, similarity to the chemical structure of uric acid, and content of the latter in stone. This suggests that purines in stones represent a solid solution with uric acid as solvent. It is also plausible that methylxanthines, ubiquitous components of the diet and drugs, are involved in the pathogenesis of urolithiasis. Caffeine is metabolized via successive pathways mainly catalyzed by CYP1A2, xanthine oxidase or N-acetyltransferase-2 to give 14 different metabolites. CYP1A2 activity shows an inter-individual variability among the population. CYP1A2, an isoform of the CYP1A cytochrome P450 super-family, is involved in the metabolism of many drugs and plays a potentially important role in the induction of chemical carcinogenesis. (PMID: 11712316, 15833286, 3506820, 15013152, 4039734, 9890610) [HMDB] 1-Methyluric acid is one of the three main theophylline metabolites in man. 1-Methyluric acid is one of the purine components in urinary calculi. Methylated purines originate from the metabolism of methylxanthines (caffeine, theophylline, and theobromine). Methyluric acids can be distinguished from uric acid via simple methods routinely used in clinical laboratories, requiring the use of high-performance liquid chromatography (HPLC). Purine derivatives in urinary calculi could be considered markers of abnormal purine metabolism. The content of a purine derivative in stone depends on its average urinary excretion in the general population, similarity to the chemical structure of uric acid, and content of the latter in stone. This suggests that purines in stones represent a solid solution with uric acid as solvent. It is also plausible that methylxanthines, ubiquitous components of the diet and drugs, are involved in the pathogenesis of urolithiasis. Caffeine is metabolized via successive pathways mainly catalyzed by CYP1A2, xanthine oxidase, or N-acetyltransferase-2 to give 14 different metabolites. CYP1A2 activity shows an inter-individual variability among the population. CYP1A2, an isoform of the CYP1A cytochrome P450 superfamily, is involved in the metabolism of many drugs and plays a potentially important role in the induction of chemical carcinogenesis (PMID:11712316, 15833286, 3506820, 15013152, 4039734, 9890610).

   

2-Chlorobenzoic acid

2-Chlorobenzoic acid, copper (2+) salt

C7H5ClO2 (155.9978)


KEIO_ID C088

   

2,3-Diaminopropionic acid

2,3-Diaminopropionic acid, (DL)-isomer, monohydrochloride

C3H8N2O2 (104.0586)


2,3-Diaminopropionic acid, also known as L-2,3-diaminopropanoate or Dpr, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,3-Diaminopropionic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,3-Diaminopropionic acid (2,3-diaminopropionate) is a non-proteinogenic amino acid found in certain secondary metabolites, including zwittermicin A and tuberactinomycin.2,3-Diaminopropionate is formed by the pyridoxal phosphate (PLP) mediated amination of serine. 2,3-Diaminopropionic acid exists in all living organisms, ranging from bacteria to humans. 2,3-Diaminopropionic acid is a metabolite of b-oxalyl-L-a,b-diaminopropionic acid a neurotoxic amino acid (ODAP). (PMID 5774501) COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

3,4-Dihydroxyphenylglycol

4-(1,2-dihydroxyethyl)benzene-1,2-diol

C8H10O4 (170.0579)


3,4-Dihydroxyphenylglycol, also known as DHPG or DOPEG, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3,4-Dihydroxyphenylglycol is an extremely weak basic (essentially neutral) compound. 3,4-Dihydroxyphenylglycol exists in all living organisms, ranging from bacteria to plants to humans. It is a potent antioxidant (PMID: 30007612). In mammals, 3,4-Dihydroxyphenylglycol is the primary metabolite of norepinephrine and is generated through the action of the enzyme monoamine oxidase (MAO). DHPG is then further metabolized by the enzyme Catechol-O-methyltransferase (COMT) to 3-methoxy-4-hydroxyphenylglycol (MHPG). Within humans, 3,4-dihydroxyphenylglycol participates in a number of enzymatic reactions. In particular, 3,4-dihydroxyphenylglycol can be biosynthesized from 3,4-dihydroxymandelaldehyde; which is mediated by the enzyme alcohol dehydrogenase 1A. In addition, 3,4-dihydroxyphenylglycol and guaiacol can be converted into vanylglycol and pyrocatechol through its interaction with the enzyme catechol O-methyltransferase. Outside of the human body, 3,4-dihydroxyphenylglycol is found, on average, in the highest concentration in olives. High levels of DHPG (up to 368 mg/kg of dry weight) have been found in the pulp of natural black olives. This could make 3,4-dihydroxyphenylglycol a potential biomarker for the consumption of olives and olive oil. 3,4-Dihydroxyphenylglycol has been linked to Menkes disease (PMID: 19234788). DHPG level are lower in Menkes patients (3.57 ± 0.40 nM) than healthy infants 8.91 ± 0.77 nM). Menkes disease (also called “kinky hair disease”) is an X-linked recessive neurodevelopmental disorder caused by defects in a gene that encodes a copper-transporting ATPase (ATP7A). Affected infants typically appear healthy at birth and show normal neurodevelopment for 2-3 months. Subsequently there is loss of milestones (e.g., smiling, visual tracking, head control) and death in late infancy or childhood (PMID: 19234788). 3,4-Dihydroxyphenylglycol (DOPEG) is a normal norepinephrine metabolite present in CSF, plasma and urine in humans (PMID 6875564). In healthy individuals there is a tendency for free DOPEG to increase and for conjugated DOPEG to decrease with age; plasmatic DOPEG levels are significantly lower in depressed patients as compared to healthy controls (PMID 6671452). DL-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol is found in olive. 4-(1,2-Dihydroxyethyl)benzene-1,2-diol, a normal norepinephrine metabolite, is found to be associated with Menkes syndrome.

   

4-Nitrocatechol

4-nitro-Pyrocatechol4-nitropyrocatechol NSC 80651

C6H5NO4 (155.0219)


4-Nitrocatechol is the by-product of the hydroxylation of 4-Nitrophenol by the human cytochrome P450 (CYP) 2E1. This reaction is a useful metabolic marker for the presence of functional cytochrome P450 2E1 in mammalian cell microsomes. Hepatic and extrahepatic microsomal cytochrome P450 isozymes further catalyze the reduction of p-nitrocatechol to p-aminophenol. (PMID: 8267647, 8214571, 8267647) [HMDB] 4-Nitrocatechol is the by-product of the hydroxylation of 4-nitrophenol by the human cytochrome P450 (CYP) 2E1. This reaction is a useful metabolic marker for the presence of functional cytochrome P450 2E1 in mammalian cell microsomes. Hepatic and extrahepatic microsomal cytochrome P450 isozymes further catalyze the reduction of p-nitrocatechol into p-aminophenol (PMID: 8267647, 8214571, 8267647). 4-Nitrocatechol is a potent lipoxygenase inhibitor[1]. 4-Nitrocatechol is a potent lipoxygenase inhibitor[1].

   

Norepinephrine

L-alpha-(Aminomethyl)-3,4-dihydroxybenzyl alcohol

C8H11NO3 (169.0739)


Norepinephrine is the precursor of epinephrine that is secreted by the adrenal medulla and is a widespread central and autonomic neurotransmitter. Norepinephrine is the principal transmitter of most postganglionic sympathetic fibers and of the diffuse projection system in the brain arising from the locus ceruleus. It is also found in plants and is used pharmacologically as a sympathomimetic. Norepinephrine is elevated in the urine of people who consume bananas. Norepinephrine is also a microbial metabolite; urinary noradrenaline is produced by Escherichia, Bacillus, and Saccharomyces (PMID: 24621061). Norepinephrine is found in alcoholic beverages, banana peels and pulp (Musa paradisiaca), red plum fruit (Prunus domestica), orange pulp (Citrus sinensis), potato tubers (Solanum tuberosum), and whole purslane (Portulaca oleracea). P. oleracea is the richest of these sources. Norepinephrine has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Present in banana peel and pulp (Musa paradisiaca), red plum fruit (Prunus domestica), orange pulp (Citrus sinensis), potato tubers (Solanum tuberosum) and whole purslane (Portulaca oleracea). P. oleracea is the richest of these sources. xi-Norepinephrine is found in many foods, some of which are potato, green vegetables, alcoholic beverages, and fruits.

   

Cysteinylglycine

2-[(2R)-2-amino-3-sulfanylpropanamido]acetic acid

C5H10N2O3S (178.0412)


Cysteinylglycine is a naturally occurring dipeptide. It is derived from the breakdown of glutathione (a tripeptide). In plasma, cysteinylglycine is in a reduced, oxidized and protein-bound form (aminothiol) and interact via redox and disulphide exchange reactions, in a dynamic system referred to as redox thiol status. (PMID 8642471) Spermatozoa of sub fertile men contain significantly higher thiol concentrations as compared with those of fertile men. The detrimental effect on embryo quality of a high homocysteine (Hcy, another member of the thiol group) concentration in the ejaculate and in follicular fluid is intriguing and may suggest that Hcy is inversely associated with fertility outcome. (PMID 16556671) Rheumatoid arthritis (RA) is a chronic inflammatory disease which involves the synovial membrane of multiple diarthroidal joints causing damage to cartilage and bones. The damage process seems to be related to an overproduction of oxygen reactive species inducing an oxidative perturbation with an increase in some oxidized forms (disulfides and protein mixed disulfides) and a decrease in free thiols. (PMID 15895891) Imipenem (thienamycin formamidine), is a broad-spectrum beta-lactam antibiotic, always used in combination with cilastatin in order to avoid the premature breakdown of imipenem by renal tubular dipeptidase. As this dipeptidase also hydrolyzes the glutathione metabolite cysteinylglycine, the therapeutic association of imipenem and cilastatin causes plasma levels of cysteinylglycine to increase significantly, while cysteine levels are decreased and homocysteine levels are unaffected. Therefore, antibiotic treatment using imipenem-cilastatin induces important metabolic changes that should not remain unrecognized. (PMID 15843241) [HMDB]. Cysteinylglycine is found in many foods, some of which are chinese cabbage, wax apple, garden tomato (variety), and japanese pumpkin. Cysteinylglycine is a naturally occurring dipeptide composed of cysteine and glycine. It is derived from the breakdown of glutathione (a tripeptide). In plasma, cysteinylglycine is in a reduced, oxidized, and protein-bound form (aminothiol) and interacts via redox and disulphide exchange reactions in a dynamic system referred to as redox thiol status (PMID: 8642471). Spermatozoa of sub-fertile men contain significantly higher thiol concentrations as compared with those of fertile men. The detrimental effect on embryo quality of a high homocysteine (Hcy) concentration in the ejaculate and in the follicular fluid is intriguing and may suggest that Hcy is inversely associated with fertility outcome (PMID: 16556671). Rheumatoid arthritis (RA) is a chronic inflammatory disease which involves the synovial membrane of multiple diarthroidal joints causing damage to cartilage and bones. The damage process seems to be related to an overproduction of oxygen reactive species inducing an oxidative perturbation with an increase in some oxidized forms (disulfides and protein mixed disulfides) and a decrease in free thiols (PMID: 15895891). Imipenem (thienamycin formamidine) is a broad-spectrum beta-lactam antibiotic, always used in combination with cilastatin in order to avoid the premature breakdown of imipenem by renal tubular dipeptidase. As this dipeptidase also hydrolyzes the glutathione metabolite cysteinylglycine, the therapeutic association of imipenem and cilastatin causes plasma levels of cysteinylglycine to increase significantly, while cysteine levels are decreased and homocysteine levels are unaffected. Therefore, antibiotic treatment using imipenem-cilastatin induces important metabolic changes that should not remain unrecognized (PMID: 15843241). L-Cysteinylglycine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=19246-18-5 (retrieved 2024-07-02) (CAS RN: 19246-18-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

dADP

[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

C10H15N5O9P2 (411.0345)


Deoxyadenosine diphosphate has been identified in the mononuclear cells of a patient affected with in inherited adenosine deaminase deficiency (OMIM 102700) (PMID 6980023), and in in mononuclear cells of hemodialyzed patients. (PMID 11461945) [HMDB]. dADP is found in many foods, some of which are medlar, oil palm, greenthread tea, and green vegetables. Deoxyadenosine diphosphate has been identified in the mononuclear cells of a patient affected with in inherited adenosine deaminase deficiency (OMIM 102700) (PMID 6980023), and in in mononuclear cells of hemodialyzed patients. (PMID 11461945). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

ST 24:4;O5

1beta,3beta,14beta-trihydroxy-5beta-bufa-20,22-dienolide

C24H34O5 (402.2406)


C78276 - Agent Affecting Digestive System or Metabolism > C66913 - Cholagogues or Choleretic Agents D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids Same as: D01693

   

1204-06-4

3-Indoleacrylic acid

C11H9NO2 (187.0633)


trans-3-Indoleacrylic acid is an endogenous metabolite.

   

3-Sulfinoalanine

(2R)-2-amino-3-[(R)-sulfino]propanoic acid

C3H7NO4S (153.0096)


3-Sulfinoalanine or cysteinesulfinic acid is a N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO [EC 1.13.11.20]. In humans cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [HMDB] 3-Sulfinoalanine or cysteinesulfinic acid is an N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO (EC 1.13.11.20). In humans, cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and L-Isoleucine (exact mass = 131.09463) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and sn-Glycerol 3-phosphate (exact mass = 172.01367) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. KEIO_ID C015 L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

   

Panthenol

D(+)-alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide

C9H19NO4 (205.1314)


In cosmetics, panthenol (also called pantothenol) is a humectant, emollient, and moisturizer. It binds to hair follicles readily and is a frequent component of shampoos and hair conditioners (in concentrations of 0.1-1\\\%). It coats the hair and seals its surface, lubricating follicles and making strands appear shiny. Panthenol (specifically D-panthenol or dexpanthenol) is the alcohol analog of pantothenic acid (vitamin B5), and is thus the provitamin of B5. In organisms, it is quickly oxidized into pantothenate. Panthenol is a viscous transparent liquid at room temperature, but salts of pantothenic acid (for example sodium pantothenate) are powders (typically white). It is very soluble in water, alcohol, and propylene glycol, soluble in ether and chloroform, and only slightly soluble in glycerin. D - Dermatologicals > D03 - Preparations for treatment of wounds and ulcers > D03A - Cicatrizants A - Alimentary tract and metabolism > A11 - Vitamins S - Sensory organs > S01 - Ophthalmologicals Dietary supplement D-Panthenol is the biologically-active alcohol of pantothenic acid, which leads to an elevation in the amount of coenzyme A in the cell.

   

4-Sulfophenol

4-Hydroxybenzenesulfonic acid

C6H6O4S (173.9987)


4-Hydroxybenzenesulfonic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=98-67-9 (retrieved 2024-08-06) (CAS RN: 98-67-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

Sulfadoxine

4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

C12H14N4O4S (310.0736)


Sulfadoxine is only found in individuals that have used or taken this drug. It is a long acting sulfonamide that is used, usually in combination with other drugs, for respiratory, urinary tract, and malarial infections. [PubChem]Sulfadoxine is a sulfa drug, often used in combination with pyrimethamine to treat malaria. This medicine may also be used to prevent malaria in people who are living in, or will be traveling to, an area where there is a chance of getting malaria. Sulfadoxine targets Plasmodium dihydropteroate synthase and dihydrofolate reductase. Sulfa drugs or Sulfonamides are antimetabolites. They compete with para-aminobenzoic acid (PABA) for incorporation into folic acid. The action of sulfonamides exploits the difference between mammal cells and other kinds of cells in their folic acid metabolism. All cells require folic acid for growth. Folic acid (as a vitamin) diffuses or is transported into human cells. However, folic acid cannot cross bacterial (and certain protozoan) cell walls by diffusion or active transport. For this reason bacteria must synthesize folic acid from p-aminobenzoic acid. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; INTERNAL_ID 1010

   

Bufotenin

3-(2-(Dimethylamino)ethyl)-1H-indol-5-ol (acd/name 4.0)

C12H16N2O (204.1263)


A hallucinogenic serotonin analog found in frog or toad skins, mushrooms, higher plants, and mammals, especially in the brains, plasma, and urine of schizophrenics. Bufotenin has been used as a tool in CNS studies and misused as a psychedelic. Bufotenin (5-OH-DMT), is a tryptamine related to the neurotransmitter serotonin. It is an alkaloid found in the skin of some species of toads; in mushrooms, higher plants, and mammals. Bufotenin is a chemical constituent in the venom and eggs of several species of toads belonging to the Bufo genus, but most notably in the Colorado River toad (Bufo alvarius) as it is the only toad species in which bufotenin is present in large enough quantities for a psychoactive effect. Extracts of toad venom, containing bufotenin and other bioactive compounds, have been used in some traditional medicines (probably derived from Bufo gargarizans), which has been used medicinally for centuries in China. Bufotenin is a constituent of the seeds of Anadenanthera colubrina and Anadenanthera peregrina trees. Anadenanthera seeds have been used as an ingredient in psychedelic snuff preparations by indigenous cultures of the Caribbean, Central and South America. D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens D009676 - Noxae > D011042 - Poisons > D014688 - Venoms

   

Glutethimide

3-ethyl-3-phenylpiperidine-2,6-dione

C13H15NO2 (217.1103)


Glutethimide is only found in individuals that have used or taken this drug. It is a hypnotic and sedative. Its use has been largely superseded by other drugs. [PubChem]Glutethimide seems to be a GABA agonist which helps induced sedation. It also induces CYP 2D6. When taken with codeine, it enables the body to convert higher amounts of the codeine (higher than the average 5 - 10\\%) to morphine. The general sedative effect also adds to the power of the combination. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic

   

Methyl red

Methyl red(to be removed)

C15H15N3O2 (269.1164)


D004396 - Coloring Agents CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9367; ORIGINAL_PRECURSOR_SCAN_NO 9363 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9443; ORIGINAL_PRECURSOR_SCAN_NO 9441 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9445; ORIGINAL_PRECURSOR_SCAN_NO 9443 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9467; ORIGINAL_PRECURSOR_SCAN_NO 9462 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9471; ORIGINAL_PRECURSOR_SCAN_NO 9469 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9503; ORIGINAL_PRECURSOR_SCAN_NO 9501

   

2-Naphthalenesulfonic acid

beta-Naphthalenesulphonic acid

C10H8O3S (208.0194)


CONFIDENCE standard compound; INTERNAL_ID 1273; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3266; ORIGINAL_PRECURSOR_SCAN_NO 3264 CONFIDENCE standard compound; INTERNAL_ID 1273; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3270; ORIGINAL_PRECURSOR_SCAN_NO 3268 CONFIDENCE standard compound; INTERNAL_ID 1273; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3298; ORIGINAL_PRECURSOR_SCAN_NO 3294 CONFIDENCE standard compound; INTERNAL_ID 1273; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3290; ORIGINAL_PRECURSOR_SCAN_NO 3285 CONFIDENCE standard compound; INTERNAL_ID 1273; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3285; ORIGINAL_PRECURSOR_SCAN_NO 3282 CONFIDENCE standard compound; INTERNAL_ID 1273; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3292; ORIGINAL_PRECURSOR_SCAN_NO 3289 CONFIDENCE standard compound; INTERNAL_ID 626; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3356; ORIGINAL_PRECURSOR_SCAN_NO 3352 CONFIDENCE standard compound; INTERNAL_ID 626; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3363; ORIGINAL_PRECURSOR_SCAN_NO 3361 CONFIDENCE standard compound; INTERNAL_ID 626; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3353; ORIGINAL_PRECURSOR_SCAN_NO 3350 CONFIDENCE standard compound; INTERNAL_ID 626; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3351; ORIGINAL_PRECURSOR_SCAN_NO 3348 CONFIDENCE standard compound; INTERNAL_ID 626; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3344; ORIGINAL_PRECURSOR_SCAN_NO 3341 CONFIDENCE standard compound; INTERNAL_ID 626; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3371; ORIGINAL_PRECURSOR_SCAN_NO 3368 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8811 CONFIDENCE standard compound; EAWAG_UCHEM_ID 653 CONFIDENCE standard compound; INTERNAL_ID 2300

   

secbumetone

Pesticide4_Secbumeton_C10H19N5O_N-sec-Butyl-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine

C10H19N5O (225.159)


CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7666; ORIGINAL_PRECURSOR_SCAN_NO 7665 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7673; ORIGINAL_PRECURSOR_SCAN_NO 7670 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7712; ORIGINAL_PRECURSOR_SCAN_NO 7710 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7682; ORIGINAL_PRECURSOR_SCAN_NO 7680 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7740; ORIGINAL_PRECURSOR_SCAN_NO 7739 CONFIDENCE standard compound; INTERNAL_ID 1181; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7721; ORIGINAL_PRECURSOR_SCAN_NO 7717 CONFIDENCE standard compound; EAWAG_UCHEM_ID 669

   

Suberic acid

octanedioic acid

C8H14O4 (174.0892)


Suberic acid, also octanedioic acid, is a dicarboxylic acid, with formula C6H12(COOH)2. It is present in the urine of patients with fatty acid oxidation disorders (PMID 10404733). A metabolic breakdown product derived from oleic acid. Elevated levels of this unstaruated dicarboxylic acid are found in individuals with medium-chain acyl-CoA dehydrogenase deficiency (MCAD). Suberic acid is also found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency, which are also inborn errors of metabolism. Isolated from the roots of Phaseolus vulgaris (kidney bean) CONFIDENCE standard compound; INTERNAL_ID 153 KEIO_ID S013 Suberic acid (Octanedioic acid) is found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency. Suberic acid (Octanedioic acid) is found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency.

   

D-myo-Inositol 1,4-bisphosphate

{[(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

C6H14O12P2 (339.9961)


D-myo-Inositol 1,4-bisphosphate belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. D-myo-Inositol 1,4-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-myo-Inositol 1,4-bisphosphate is a substrate for several proteins including inositol polyphosphate 1-phosphatase, phosphatidylinositol 4,5-bisphosphate 5-phosphatase A, skeletal muscle and kidney enriched inositol phosphatase, and type I inositol-1,4,5-trisphosphate 5-phosphatase. 1D-Myo-inositol 1,4-bisphosphate is a substrate for Inositol polyphosphate 1-phosphatase, Phosphatidylinositol 4,5-bisphosphate 5-phosphatase A, Skeletal muscle and kidney enriched inositol phosphatase and Type I inositol-1,4,5-trisphosphate 5-phosphatase. [HMDB]

   

Dihydrodiethylstilbestrol

4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol

C18H22O2 (270.162)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens D000970 - Antineoplastic Agents

   

2-(1-Naphthyl)acetamide

alpha-Naphthaleneacetic acid amide

C12H11NO (185.0841)


Plant growth regulator. Plant growth regulator

   

alpha-D-Glucose 1,6-bisphosphate

{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid

C6H14O12P2 (339.9961)


Glucose 1,6-diphosphate (G-1,6-P2) is considered to be a major regulator of carbohydrate metabolism. It has been demonstrated that G-1,6-P2 is a potent activator (deinhibitor) of skeletal muscle phosphofructokinase (PFK) and phosphoglucomutase, while being an inhibitor of hexokinase (see Ref. 2). In addition, G-1,6-P2 has been shown to inhibit 6-phosphogluconate dehydrogenase in various rat tissues and fructose 1,6-bisphosphatase in bovine liver. Various factors and conditions affect the tissue content of G-1,6-P2. Specifically, anoxia induces a rapid fall in the content of G-l,6-P2 in the brain. Glucose 1,6-diphosphate has been recognized as a regulatory signal implicated in the control of metabolism, oxygen affinity of red cells, and other cellular functions. The levels of G 1,6-P2 are reduced in the liver and in the muscle of rats with experimentally induced diabetes. In muscle of genetically dystrophic mice, a decrease in the levels of G 1,6-P2 has been found, probably resulting from enhancement of glucose 1,6-P2 phosphatase activity. G 1,6-P2 is an inhibitor of hexokinase and its level is increased significantly after 5 min of exercise (~25\\%) and then decreased continuously. G 1,6-P2 is a potent allosteric activator of phosphofructokinase, and is markedly decreased in muscles of patients with glycogenosis type VII (muscle phosphofructokinase deficiency) and type V (muscle phosphorylase deficiency). Chronic alcohol intake produces an increase in the concentration of G 1,6-P2 in human muscle before the first sign of myopathy appears. When myopathy is present the level decreases to be similar to healthy humans. These changes could contribute to the decline in skeletal muscle performance (PMID:1449560, 2018547, 2003594, 3407759). Glucose 1,6-diphosphate is considered to be a major regulator of carbohydrate metabolism. It has been demonstrated that G-1,6-P2 is a potent activator (deinhibitor) of skeletal muscle phosphofructokinase (PFK) and phosphoglucomutase, while being an inhibitor of hexokinase (see Ref. 2). In addition, G-1,6 P2 has been shown to inhibit 6-phosphogluconate dehydrogenase in various rat tissues and fructose 1,6-bisphosphatase in bovine liver. Various factors and conditions affect the tissue content of G-1,6-P2. Specifically, anoxia induce a rapid fall in the content of G-l,6-P2 in brain. Glucose 1,6-diphosphate (G 1,6-P2 )have been recognized as a regulatory signal implicated in the control of metabolism, oxygen affinity of red cells and other cellular functions. The levels of G 1,6-P2 are reduced in the liver and in the muscle of rats with experimentally induced diabetes. In muscle of genetically dystrophic mice a decrease in the levels of G 1,6-P2 has been found, probably resulting from enhancement of glucose 1,6-P2 phosphatase activity. G 1,6-P2 is an inhibitor of hexokinase and its level is increased significantly after 5 min of exercise (~ 25\\%) and then decreased continuously. G 1,6-P2 is a potent allosteric activator of phosphofructokinase, and is markedly decreased in muscles of patients with glycogenosis type VII (muscle phosphofructokinase deficiency) and type V (muscle phosphorylase deficiency). Acquisition and generation of the data is financially supported in part by CREST/JST.

   

Dimethylbenzimidazole

5,6-Dimethylbenzimidazole hydrochloride

C9H10N2 (146.0844)


Dimethylbenzimidazole is an intermediate in Riboflavin metabolism. Dimethylbenzimidazole is the second to last step for the synthesis of alpha-Ribazole. It is converted from Riboflavin then it is converted to N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole via the enzyme nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase (EC 2.4.2.21). Dimethylbenzimidazole is an intermediate in Riboflavin metabolism. KEIO_ID D087 5,6-Dimethyl-1H-benzo[d]imidazole is an endogenous metabolite.

   

Phenolphthalein

3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one

C20H14O4 (318.0892)


A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AB - Contact laxatives D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D010635 - Phenolphthaleins

   

Biperiden

1-{bicyclo[2.2.1]hept-5-en-2-yl}-1-phenyl-3-(piperidin-1-yl)propan-1-ol

C21H29NO (311.2249)


A muscarinic antagonist that has effects in both the central and peripheral nervous systems. It has been used in the treatment of arteriosclerotic, idiopathic, and postencephalitic parkinsonism. It has also been used to alleviate extrapyramidal symptoms induced by phenothiazine derivatives and reserpine. [PubChem] D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AA - Tertiary amines C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent Biperiden (KL 373) is a non-selective muscarinic receptor antagonist that competitively binds to M1 muscarinic receptors, thereby inhibiting acetylcholine and enhancing dopamine signaling in the central nervous system. Biperiden has the potential for the research of Parkinson's disease and other related psychiatric disorders[1][2].

   

Aristospan

Triamcinolone hexacetonide

C30H41FO7 (532.2836)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

   

Gelsemin

CID 5462429

C20H22N2O2 (322.1681)


Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects.

   

Iproniazid

N-(propan-2-yl)pyridine-4-carbohydrazide

C9H13N3O (179.1059)


N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors C471 - Enzyme Inhibitor > C667 - Monoamine Oxidase Inhibitor

   

Sparteine

7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1,2-E)(1,5)DIAZOCINE, DODECAHYDRO-, (7S-(7.ALPHA.,7A.BETA.,14.ALPHA.,14A.BETA.))-

C15H26N2 (234.2096)


Sparteine is a quinolizidine alkaloid and a quinolizidine alkaloid fundamental parent. Sparteine is a plant alkaloid derived from Cytisus scoparius and Lupinus mutabilis which may chelate calcium and magnesium. It is a sodium channel blocker, so it falls in the category of class 1a antiarrhythmic agents. Sparteine is not currently FDA-approved for human use, and its salt, sparteine sulfate, is one of the products that have been withdrawn or removed from the market for reasons of safety or effectiveness. Sparteine is a natural product found in Ormosia coarctata, Thermopsis chinensis, and other organisms with data available. A quinolizidine alkaloid isolated from several FABACEAE including LUPINUS; SPARTIUM; and CYTISUS. It has been used as an oxytocic and an anti-arrhythmia agent. It has also been of interest as an indicator of CYP2D6 genotype. See also: Cytisus scoparius flowering top (part of). C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BA - Antiarrhythmics, class ia C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics Annotation level-1 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 53 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 39 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 32 INTERNAL_ID 24; CONFIDENCE Reference Standard (Level 1) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 24 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 17 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 9 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.395 beta-Isosparteine is a natural product found in Ulex airensis, Ulex densus, and other organisms with data available. A quinolizidine alkaloid isolated from several FABACEAE including LUPINUS; SPARTIUM; and CYTISUS. It has been used as an oxytocic and an anti-arrhythmia agent. It has also been of interest as an indicator of CYP2D6 genotype. (+)-Sparteine is a natural product found in Baptisia australis, Dermatophyllum secundiflorum, and other organisms with data available. A quinolizidine alkaloid isolated from several FABACEAE including LUPINUS; SPARTIUM; and CYTISUS. It has been used as an oxytocic and an anti-arrhythmia agent. It has also been of interest as an indicator of CYP2D6 genotype. (-)-Sparteine is a natural alkaloid isolated from beans. (-)-Sparteine is a natural alkaloid isolated from beans. (+)-Sparteine is a natural alkaloid acting as a ganglionic blocking agent. (+)-Sparteine competitively blocks nicotinic ACh receptor in the neurons. (+)-Sparteine is a natural alkaloid acting as a ganglionic blocking agent. (+)-Sparteine competitively blocks nicotinic ACh receptor in the neurons. (+)-Sparteine is a natural alkaloid acting as a ganglionic blocking agent. (+)-Sparteine competitively blocks nicotinic ACh receptor in the neurons.

   

METHAQUALONE

METHAQUALONE

C16H14N2O (250.1106)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic

   

pyrazolate

4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate

C19H16Cl2N2O4S (438.0208)


   

Thidiazuron

Pesticide2_Thidiazuron_C9H8N4OS_1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea

C9H8N4OS (220.0419)


CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8119; ORIGINAL_PRECURSOR_SCAN_NO 8115 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4000; ORIGINAL_PRECURSOR_SCAN_NO 3997 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3995; ORIGINAL_PRECURSOR_SCAN_NO 3992 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8157; ORIGINAL_PRECURSOR_SCAN_NO 8154 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8104; ORIGINAL_PRECURSOR_SCAN_NO 8102 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8063; ORIGINAL_PRECURSOR_SCAN_NO 8061 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8158; ORIGINAL_PRECURSOR_SCAN_NO 8156 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3983 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4001; ORIGINAL_PRECURSOR_SCAN_NO 3997 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8147; ORIGINAL_PRECURSOR_SCAN_NO 8144 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3963; ORIGINAL_PRECURSOR_SCAN_NO 3962 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3980; ORIGINAL_PRECURSOR_SCAN_NO 3979

   

Benzoyl ecgonine

(1R,2R,3S,5S)-8-Methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C16H19NO4 (289.1314)


Benzoylecgonine is the major metabolite of cocaine. It is formed by hydrolysis of cocaine in the liver, catalysed by carboxylesterases. It is excreted in the urine of cocaine users after processing in the liver. [Wikipedia] CONFIDENCE standard compound; INTERNAL_ID 1590

   

Hexadecanedioic acid

N-Tetradecane-omega,omega-dicarboxylic acid

C16H30O4 (286.2144)


Hexadecanedioic acid, also known as thapsic acid, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Hexadecanedioic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in the liver (PMID: 4372285). It has antitumor activity (PMID: 14987827). Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). Hexadecanedioic acid is found in sweet cherry and potato. Hexadecanedioic acid is covalently linked to Sepharose 4B, shows better performance in terms of specificity than dye-based resins and could be used for depletion of SA from plasma samples. Hexadecanedioic acid is covalently linked to Sepharose 4B, shows better performance in terms of specificity than dye-based resins and could be used for depletion of SA from plasma samples.

   

Cyclohexanecarboxylic acid

Cyclohexanecarboxylic acid, sodium salt, 11C-labeled

C7H12O2 (128.0837)


Cyclohexanecarboxylic acid is a flavouring ingredien Flavouring ingredient KEIO_ID C180 Cyclohexanecarboxylic acid is a Valproate structural analogue with anticonvulsant action[1].

   

2,4-Toluenediamine

2,4-Diaminotoluene, monohydrochloride

C7H10N2 (122.0844)


2,4-toluenediamine belongs to the family of Toluenes. These are compounds containing a benzene ring which bears a methane group. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

   

Tolclofos-methyl

Tolclofos-methyl

C9H11Cl2O3PS (299.9544)


CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9291; ORIGINAL_PRECURSOR_SCAN_NO 9287 CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9271; ORIGINAL_PRECURSOR_SCAN_NO 9267 CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9337; ORIGINAL_PRECURSOR_SCAN_NO 9333 CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9322; ORIGINAL_PRECURSOR_SCAN_NO 9318 CONFIDENCE standard compound; INTERNAL_ID 461; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9241; ORIGINAL_PRECURSOR_SCAN_NO 9237

   

naphthoic acid

1-NAPHTHOIC ACID

C11H8O2 (172.0524)


A naphthoic acid carrying a carboxy group at position 1.

   

Cefadroxil

(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N3O5S (363.0889)


Cefadroxil is only found in individuals that have used or taken this drug. It is a long-acting, broad-spectrum, water-soluble, cephalexin derivative.Like all beta-lactam antibiotics, cefadroxil binds to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, causing the inhibition of the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that cefadroxil interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DB - First-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic CONFIDENCE standard compound; EAWAG_UCHEM_ID 3662

   

S-Ethyl dipropylthiocarbamate

N,N-dipropyl(ethylsulfanyl)formamide

C9H19NOS (189.1187)


   

Fludrocortisone acetate

9alpha-fluoro-11beta,17alpha,21-trihydroxy-pregn-4-en-3,20-dione 21-acetate

C23H31O6F (422.2105)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials CONFIDENCE standard compound; INTERNAL_ID 2101 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Microcystin RR

Microcystin RR

C49H75N13O12 (1037.5658)


A microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. D009676 - Noxae > D002273 - Carcinogens > D052998 - Microcystins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins CONFIDENCE standard compound; EAWAG_UCHEM_ID 3250 CONFIDENCE standard compound; UCHEM_ID 3250; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk); EQ cyanopeptide spectra replaced with more comprehensive acquisition. CONFIDENCE standard compound; UCHEM_ID 3250; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

   

Propyzamide

3,5-Dichloro-N-(1,1-dimethyl-2-propyn-1-yl)benzamide

C12H11Cl2NO (255.0218)


CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4824; ORIGINAL_PRECURSOR_SCAN_NO 4823 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4820; ORIGINAL_PRECURSOR_SCAN_NO 4819 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9401; ORIGINAL_PRECURSOR_SCAN_NO 9399 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4852; ORIGINAL_PRECURSOR_SCAN_NO 4849 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9371; ORIGINAL_PRECURSOR_SCAN_NO 9366 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4851; ORIGINAL_PRECURSOR_SCAN_NO 4850 CONFIDENCE standard compound; INTERNAL_ID 1234; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4792; ORIGINAL_PRECURSOR_SCAN_NO 4790 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3175 CONFIDENCE standard compound; INTERNAL_ID 2321 CONFIDENCE standard compound; INTERNAL_ID 8467

   

Josamycin

(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

C42H69NO15 (827.4667)


Josamycin is only found in individuals that have used or taken this drug. It is a macrolide antibiotic from Streptomyces narbonensis. The drug has antimicrobial activity against a wide spectrum of pathogens. [PubChem]The mechanism of action of macrolides such as Josamycin is via inhibition of bacterial protein biosynthesis by binding reversibly to the subunit 50S of the bacterial ribosome, thereby inhibiting translocation of peptidyl tRNA. This action is mainly bacteriostatic, but can also be bactericidal in high concentrations. Macrolides tend to accumulate within leukocytes, and are therefore actually transported into the site of infection. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FA - Macrolides D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic Same as: D01235 Josamycin (EN-141) is a macrolide antibiotic exhibiting antimicrobial activity against a wide spectrum of pathogens, such as bacteria. The dissociation constant Kd from ribosome for Josamycin is 5.5 nM.

   

Safrole

4-Allyl-1,2-(methylenedioxy)benzene, 8ci

C10H10O2 (162.0681)


Safrole, also known as shikimol, is a colorless or slightly yellow oily liquid. It is typically extracted from the root-bark or the fruit of sassafras plants in the form of sassafras oil, or synthesized from other related methylenedioxy compounds. It is the principal component of brown camphor oil, and is found in small amounts in a wide variety of plants, where it functions as a natural pesticide. Safrole is found in anise and nutmeg. Banned by FDA for use in food. Safrole is formerly used as a food flavour It is a precursor in the synthesis of the insecticide synergist piperonyl butoxide and the recreational drug MDMA ("Ecstacy"). Safrole is a natural plant constituent, found in oil of sassafras and certain other essential oils. It is a member of the methylenedioxybenzene group of compounds, many of which (e.g. piperonyl butoxide) are extensively used as insecticide synergists. Safrole is a major source of human exposure to safrole is through consumption of spices, such as nutmeg, cinnamon and black pepper, in which safrole is a constituent. Safrole is also present in root beer, and has been used as an additive in chewing gum, toothpaste, soaps and certain pharmaceutical preparations. Safrole is a weak hepatocarcinogen and it is a matter of considerable interest whether the ally1 moiety or the methylenedioxy group, or both, are involved in the mechanism of its carcinogenesis. Safrole is extensively metabolized, giving rise to a large number of metabolites. Metabolism involves essentially two major routes, oxidation of the ally1 side chain, and oxidation of the methylenedioxy group with subsequent cleavage to form the catechol. Safrole undergoes oxidation of the allylic group to yield the 2, 3-epoxide (safrole epoxide). The dihydrodiol is one of the metabolites of safrole, and presumably arises from the hydration of the 2, 3-epoxide. The principal route of metabolism of safrole is through cleavage of the methylenedioxy group, the major metabolites being allylcatechol and its isomer, propenylcatechol. Eugenol and its isomer I-methoxy- 2-hydroxy-4-allylbenzene have been detected as minor metabolites in rat, mouse and human (PMID:6719936). The Ocotea cymbarum oil made of the Ocotea pretiosa, a plant growing in Brazil, and sassafras oil made of Sassafras albidum, a tree growing in eastern North America, are the main natural sources for safrole. It has a characteristic "candy-shop" aroma Occurs in nutmeg. Banned by FDA for use in food. Formerly used as a food flavour

   

Normorphine

(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),15-tetraene-10,14-diol

C16H17NO3 (271.1208)


Normorphine, also known as desmethylmorphine, belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. The compound has relatively little opioid activity in its own right, but is a useful intermediate which can be used to produce both opioid antagonists such as nalorphine, and also potent opioid agonists such as N-phenethylnormorphine. Normorphine is a very strong basic compound (based on its pKa). Its formation from morphine is catalyzed by the liver enzymes CYP3A4 and CYP2C8. Normorphine is a controlled substance listed under the Single Convention On Narcotic Drugs 1961 and the laws in various states implementing it; for example, in the United States, it is a Schedule I Narcotic controlled substance, with an ACSCN of 9313 and an annual aggregate manufacturing quota of 18 grams in 2014, unchanged from the prior year. Normorphine is an opiate analogue, the N-demethylated derivative of morphine, that was first described in the 1950s when a large group of N-substituted morphine analogues were characterized for activity. D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist

   

FUSARENON X

Trichothec-9-en-8-one, 12,13-epoxy-3alpha,4beta,7beta,15-tetrahydroxy-, 4-acetate

C17H22O8 (354.1315)


D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins

   

12,13-DiHOME

(9Z,12S,13S)-12,13-dihydroxyoctadec-9-enoic acid

C18H34O4 (314.2457)


12,13-DHOME (CAS: 263399-35-5), also known as 12,13-dihydroxy-9-octadecenoic acid or 12,13-DiHOME, is the epoxide hydrolase metabolite of the leukotoxin 12,13-EpOME. 12,13-EpOME acts as a protoxin, with the corresponding epoxide hydrolase 12,13-DHOME specifically exerting toxicity. Both the EpOME and the DHOME are shown to have neutrophil chemotactic activity. 12,13-DHOME suppress the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4, which inhibit multiple aspects of neutrophil activation. 12,13-DHOME is a derivative of the linoleic acid diol that has been reported to be toxic in human tissue preparations. 12,13-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation (PMID: 17435320, 12021203, 12127265). 12,13-DHOME is the epoxide hydrolase metabolite of the leukotoxin12,13-EpOME. 12,13-EpOMEs act as a protoxin, with the corresponding epoxide hydrolase 12,13-DiHOME specifically exerting toxicity. Both the EpOME and the DiHOME are shown to have neutrophil chemotactic activity. 12,13-DiHOME suppress the neutrophil respiratory burst by a mechanism distinct from that of respiratory burst inhibitors such as cyclosporin H or lipoxin A4,which inhibit multiple aspects of neutrophil activation. 12,13-DHOME is a derivative of linoleic acid diol that have been reported to be toxic in humans tissue preparations. 12,13-DHOME is a naturally occurring proliferator-activated receptor (PPAR) gamma2 ligand, which stimulates adipocytes and inhibits osteoblast differentiation. (PMID: 17435320, 12021203, 12127265) [HMDB]

   

Promazine

N-Dimethylamino-1-methylethyl thiodiphenylamine

C17H20N2S (284.1347)


Promazine is only found in individuals that have used or taken this drug. It is a phenothiazine with actions similar to chlorpromazine but with less antipsychotic activity. It is primarily used in short-term treatment of disturbed behavior and as an antiemetic. [PubChem]Promazine is an antagonist at types 1, 2, and 4 dopamine receptors, 5-HT receptor types 2A and 2C, muscarinic receptors 1 through 5, alpha(1)-receptors, and histamine H1-receptors. Promazines antipsychotic effect is due to antagonism at dopamine and serotonin type 2 receptors, with greater activity at serotonin 5-HT2 receptors than at dopamine type-2 receptors. This may explain the lack of extrapyramidal effects. Promazine does not appear to block dopamine within the tubero-infundibular tract, explaining the lower incidence of hyperprolactinemia than with typical antipsychotic agents or risperidone. Antagonism at muscarinic receptors, H1-receptors, and alpha(1)-receptors also occurs with promazine. N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AA - Phenothiazines with aliphatic side-chain D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent > C740 - Phenothiazine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics

   

Tiamulin

Tiamulin

C28H47NO4S (493.3226)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic Same as: D06127 CONFIDENCE standard compound; INTERNAL_ID 1055

   

Diflunisal

2,4-Difluoro-4-hydroxy-3-biphenylcarboxylic acid

C13H8F2O3 (250.0441)


Diflunisal, a salicylate derivative, is a nonsteroidal anti-inflammatory agent (NSAIA) with pharmacologic actions similar to other prototypical NSAIAs. Diflunisal possesses anti-inflammatory, analgesic and antipyretic activity. Though its mechanism of action has not been clearly established, most of its actions appear to be associated with inhibition of prostaglandin synthesis via the arachidonic acid pathway. Diflunisal is used to relieve pain accompanied with inflammation and in the symptomatic treatment of rheumatoid arthritis and osteoarthritis. N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D004791 - Enzyme Inhibitors KEIO_ID D058

   

(+)-Syringaresinol

4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

C22H26O8 (418.1628)


(+)-syringaresinol is a member of the class of compounds known as furanoid lignans. Furanoid lignans are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-syringaresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-syringaresinol can be found in a number of food items such as radish (variety), grape wine, oat, and ginkgo nuts, which makes (+)-syringaresinol a potential biomarker for the consumption of these food products.

   

D-Chicoric acid

(2S,3S)-2,3-Bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]butanedioic acid

C22H18O12 (474.0798)


D-Chicoric acid is found in green vegetables. D-Chicoric acid is isolated from chicory (Cichorium intybus) and Cichorium endivia (endive). Isolated from chicory (Cichorium intybus) and Cichorium endivia (endive). D-Chicoric acid is found in green vegetables. Chicoric acid (Cichoric acid), an orally active dicaffeyltartaric acid, induces reactive oxygen species (ROS) generation. Chicoric acid inhibits cell viability and induces mitochondria-dependent apoptosis in 3T3-L1 preadipocytes through ROS-mediated PI3K/Akt and MAPK signaling pathways. Chicoric acid increases glucose uptake, improves insulin resistance, and attenuates glucosamine-induced inflammation. Chicoric acid has antidiabetic properties and antioxidant, anti-inflammatory effects[1][2][3]. Chicoric acid (Cichoric acid), an orally active dicaffeyltartaric acid, induces reactive oxygen species (ROS) generation. Chicoric acid inhibits cell viability and induces mitochondria-dependent apoptosis in 3T3-L1 preadipocytes through ROS-mediated PI3K/Akt and MAPK signaling pathways. Chicoric acid increases glucose uptake, improves insulin resistance, and attenuates glucosamine-induced inflammation. Chicoric acid has antidiabetic properties and antioxidant, anti-inflammatory effects[1][2][3]. L-Chicoric Acid ((-)-Chicoric acid) is a dicaffeoyltartaric acid and a potent, selective and reversible HIV-1 integrase inhibitor with an IC50 of ~100 nM. L-Chicoric Acid inhibits HIV-1 replication in tissue culture[1][2][3]. L-Chicoric Acid ((-)-Chicoric acid) is a dicaffeoyltartaric acid and a potent, selective and reversible HIV-1 integrase inhibitor with an IC50 of ~100 nM. L-Chicoric Acid inhibits HIV-1 replication in tissue culture[1][2][3].

   

Fumitremorgin C

(1S,12S,15S)-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-14,20-dione

C22H25N3O3 (379.1896)


Fumitremorgin C is produced by Aspergillus fumigatus and Neosartorya fischeri. Production by Aspergillus fumigatus and Neosartorya fischeri Fumitremorgin C. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=118974-02-0 (retrieved 2024-08-26) (CAS RN: 118974-02-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

GS 14259

TERBUMETON

C10H19N5O (225.159)


EAWAG_UCHEM_ID 346; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 346

   

Phoxim

alpha-(((Diethoxyphosphinothioyl)oxy)imino)benzeneacetonitrile

C12H15N2O3PS (298.0541)


D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

   

pilosine

Isopilosine

C16H18N2O3 (286.1317)


   

Atraton

N-[4-(ethylimino)-6-methoxy-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine

C9H17N5O (211.1433)


CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7127; ORIGINAL_PRECURSOR_SCAN_NO 7122 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7097; ORIGINAL_PRECURSOR_SCAN_NO 7095 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7050; ORIGINAL_PRECURSOR_SCAN_NO 7048 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7095; ORIGINAL_PRECURSOR_SCAN_NO 7094 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7139; ORIGINAL_PRECURSOR_SCAN_NO 7135 CONFIDENCE standard compound; INTERNAL_ID 464; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7122; ORIGINAL_PRECURSOR_SCAN_NO 7120

   

Cyclic AMP

(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2,7-dihydroxy-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

C10H12N5O6P (329.0525)


Cyclic amp, also known as camp or adenosine 3,5-cyclic monophosphate, is a member of the class of compounds known as 3,5-cyclic purine nucleotides. 3,5-cyclic purine nucleotides are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group. Cyclic amp is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Cyclic amp can be found in a number of food items such as green vegetables, java plum, borage, and wakame, which makes cyclic amp a potential biomarker for the consumption of these food products. Cyclic amp can be found primarily in blood, cerebrospinal fluid (CSF), feces, and urine, as well as throughout all human tissues. Cyclic amp exists in all living species, ranging from bacteria to humans. In humans, cyclic amp is involved in several metabolic pathways, some of which include dopamine activation of neurological reward system, excitatory neural signalling through 5-HTR 4 and serotonin, intracellular signalling through PGD2 receptor and prostaglandin D2, and thioguanine action pathway. Cyclic amp is also involved in several metabolic disorders, some of which include adenosine deaminase deficiency, gout or kelley-seegmiller syndrome, purine nucleoside phosphorylase deficiency, and adenine phosphoribosyltransferase deficiency (APRT). Moreover, cyclic amp is found to be associated with chronic renal failure, headache, meningitis, and hypoxic-ischemic encephalopathy. Cyclic adenosine monophosphate (cAMP, cyclic AMP, or 3,5-cyclic adenosine monophosphate) is a second messenger important in many biological processes. cAMP is a derivative of adenosine triphosphate (ATP) and used for intracellular signal transduction in many different organisms, conveying the cAMP-dependent pathway. It should not be confused with 5-AMP-activated protein kinase (AMP-activated protein kinase) . Cyclic AMP (cAMP) or cyclic adenosine monophosphate is an adenine nucleotide containing one phosphate group which is esterified to both the 3- and 5-positions of the sugar moiety. cAMP is found in all organisms ranging from bacteria to plants to animals. In humans and other mammals it is a second messenger and a key intracellular regulator, functioning as a mediator of activity for a number of hormones, including epinephrine, glucagon and ACTH. cAMP is synthesized from ATP by adenylate cyclase. Adenylate cyclase is located at the inner side of cell membranes. Adenylate cyclase is activated by the hormones glucagon and adrenaline and by G protein. Liver adenylate cyclase responds more strongly to glucagon, and muscle adenylate cyclase responds more strongly to adrenaline. cAMP decomposition into AMP is catalyzed by the enzyme phosphodiesterase. cAMP is primarily used for intracellular signal transduction, such as transferring into cells the effects of hormones like glucagon and adrenaline, which cannot pass through the plasma membrane. cAMP is also involved in the activation of protein kinases. In addition, cAMP binds to and regulates the function of ion channels such as the HCN channels. Hyperpolarization-activated cyclic nucleotide–gated (HCN) channels are integral membrane proteins that serve as nonselective voltage-gated cation channels in the plasma membranes of heart and brain cells. HCN channels are sometimes referred to as pacemaker channels because they help to generate rhythmic activity within groups of heart and brain cells. [Spectral] 3,5-Cyclic AMP (exact mass = 329.05252) and Guanosine (exact mass = 283.09167) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Cyclic AMP (Cyclic adenosine monophosphate), adenosine triphosphate derivative, is an intracellular signaling molecule responsible for directing cellular responses to extracellular signals. Cyclic AMP is an important second messenger in many biological processes[1][2][3]. Cyclic AMP (Cyclic adenosine monophosphate), adenosine triphosphate derivative, is an intracellular signaling molecule responsible for directing cellular responses to extracellular signals. Cyclic AMP is an important second messenger in many biological processes[1][2][3]. Cyclic AMP (Cyclic adenosine monophosphate), adenosine triphosphate derivative, is an intracellular signaling molecule responsible for directing cellular responses to extracellular signals. Cyclic AMP is an important second messenger in many biological processes[1][2][3].

   

Beta-Guanidinopropionic acid

3-(diaminomethylideneamino)propanoic acid

C4H9N3O2 (131.0695)


Beta-Guanidinopropionic acid is analog of creatine and is reported to decrease phosphocreatine and ATP content in animal tissues in vivo. Acquisition and generation of the data is financially supported in part by CREST/JST. A human metabolite taken as a putative food compound of mammalian origin [HMDB] C274 - Antineoplastic Agent > C177430 - Agent Targeting Cancer Metabolism KEIO_ID G039

   

NA 28:8;O2

(5Z,8Z,11Z,14Z)-N-(3,4-dihydroxyphenethyl)icosa-5,8,11,14-tetraenamide

C28H41NO3 (439.3086)


   

Biuret

1-(carbamoylamino)formamide

C2H5N3O2 (103.0382)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

   

Fenoldopam

6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

C16H16ClNO3 (305.0819)


Fenoldopam is only found in individuals that have used or taken this drug. It is a dopamine D1 receptor agonist that is used as an antihypertensive agent. It lowers blood pressure through arteriolar vasodilation. [PubChem]Fenoldopam is a rapid-acting vasodilator. It is an agonist for D1-like dopamine receptors and binds with moderate affinity to α2-adrenoceptors. It has no significant affinity for D2-like receptors, α1 and β-adrenoceptors, 5HT1 and 5HT2 receptors, or muscarinic receptors. Fenoldopam is a racemic mixture with the R-isomer responsible for the biological activity. The R-isomer has approximately 250-fold higher affinity for D1-like receptors than does the S-isomer. In non-clinical studies, fenoldopam had no agonist effect on presynaptic D2-like dopamine receptors, or α or β -adrenoceptors, nor did it affect angiotensin-converting enzyme activity. Fenoldopam may increase norepinephrine plasma concentration. C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

   

N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine

(3-Methyl-but-2-enyl)-(7(9)H-purin-6-yl)-amine

C10H13N5 (203.1171)


N6-prenyladenine, also known as isopentenyladenine or ip, is a member of the class of compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. N6-prenyladenine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). N6-prenyladenine can be found in a number of food items such as lime, lemon thyme, nectarine, and napa cabbage, which makes n6-prenyladenine a potential biomarker for the consumption of these food products. D006133 - Growth Substances > D010937 - Plant Growth Regulators > D003583 - Cytokinins Acquisition and generation of the data is financially supported in part by CREST/JST. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 74 6-(γ,γ-Dimethylallylamino)purine is a plant growth substance. 6-(γ,γ-Dimethylallylamino)purine is a plant growth substance.

   

Amdinocillin

(2S,5R,6R)-6-[(Azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H23N3O3S (325.146)


Amdinocillin is only found in individuals that have used or taken this drug. It is an amidinopenicillanic acid derivative with broad spectrum antibacterial action. It is poorly absorbed if given orally and is used in urinary infections and typhus. [PubChem]Amdinocillin is a stong and specific antagonist of Penicillin Binding Protein-2 (PBP 2). It is active against gram negative bacteria, preventing cell wall synthesis by inhibiting the activity of PBP2. PBP2 is a peptidoglycan elongation initiating enzyme. Peptidoglycan is a polymer of sugars and amino acids that is the main component of bacterial cell walls. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CA - Penicillins with extended spectrum D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

O-Phosphotyrosine

(2S)-2-amino-3-[4-(phosphonooxy)phenyl]propanoic acid

C9H12NO6P (261.0402)


O-Phosphotyrosine is a phosphorylated amino acid that occurs in a number of proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis. Small amounts of free phosphotyrosine can be found in urine (PMID: 7693088). Levels of this amino acid appear to be elevated in mammalian urine during liver regeneration (PMID: 7516161). Phosphotyrosine is also able to induce platelet aggregation in vitro and it has been suggested that free phosphotyrosine in blood could be meaningful for in vivo platelet activation (PMID: 1282059). [HMDB] O-Phosphotyrosine is a phosphorylated amino acid that occurs in a number of proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis. Small amounts of free phosphotyrosine can be found in urine (PMID: 7693088). Levels of this amino acid appear to be elevated in mammalian urine during liver regeneration (PMID: 7516161). Phosphotyrosine is also able to induce platelet aggregation in vitro and it has been suggested that free phosphotyrosine in blood could be meaningful for in vivo platelet activation (PMID: 1282059).

   

1,2-Dihydronaphthalene-1,2-diol

(1R,2S)-cis-1,2-Dihydro-1,2-naphthalenediol

C10H10O2 (162.0681)


A member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively.

   

3-Methylcatechol

3-methylbenzene-1,2-diol

C7H8O2 (124.0524)


3-methylcatechol, also known as 2,3-dihydroxytoluene or 2,3-toluenediol, is a member of the class of compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-methylcatechol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3-methylcatechol can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 3-methylcatechol a potential biomarker for the consumption of these food products. 3-methylcatechol is a chemical compound . 3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1]. 3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1].

   

L-3-Cyanoalanine

(2S)-2-Amino-3-cyanopropionic acid

C4H6N2O2 (114.0429)


3-cyano-l-alanine, also known as L-beta-cyanoalanine or 3-cyanoalanine, (D)-isomer, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 3-cyano-l-alanine is soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-cyano-l-alanine can be found in a number of food items such as conch, abiyuch, rubus (blackberry, raspberry), and lemon thyme, which makes 3-cyano-l-alanine a potential biomarker for the consumption of these food products. 3-cyano-l-alanine exists in all living organisms, ranging from bacteria to humans. L-3-Cyanoalanine, also known as L-beta-cyanoalanine, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha-amino acids which have the L-configuration of the alpha-carbon atom. L-3-Cyanoalanine is a very strong basic compound (based on its pKa). L-3-Cyanoalanine exists in all living organisms, ranging from bacteria to humans. Outside of the human body, L-3-cyanoalanine has been detected, but not quantified in, several different foods, such as summer savouries, orange bell peppers, red rices, mixed nuts, and green bell peppers. This could make L-3-cyanoalanine a potential biomarker for the consumption of these foods.

   

Glycoprotein-phospho-D-mannose

(2S,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal

C6H12O6 (180.0634)


Glycoprotein-phospho-D-mannose, also known as (2S,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal or Mannose homopolymer, is classified as a member of the Hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Glycoprotein-phospho-D-mannose is considered to be soluble (in water) and acidic

   

Methyl acetate

Ethyl ester OF monoacetic acid

C3H6O2 (74.0368)


Methyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Methyl acetate is present in apple, grape, banana and other fruits. Methyl acetate is a flavouring ingredient and it is an ester that, in the laboratory, is synthesized from acetic acid and methanol in the presence of strong acids such as sulfuric acid in an esterification reaction. In the presence of strong bases such as sodium hydroxide or strong acids such as hydrochloric acid or sulfuric acid it is hydrolyzed back into methanol and acetic acid, especially at elevated temperature. Methyl acetate, also known as acetic acid methyl ester or methyl ethanoate, is a clear, flammable liquid with a characteristic, not unpleasant smell like certain glues or nail polish removers. Methyl acetate has characteristics very similar to its analog ethyl acetate. Methyl acetate is used as a solvent in glues, paints, and nail polish removers, in chemical reactions, and for extractions. Methyl acetate is a non-polar (lipophilic) to weakly polar (hydrophilic) aprotic solvent. Methyl acetate has a solubility of 25\\% in water at room temperature. At elevated temperature its solubility in water is much higher. Methyl acetate is not stable in the presence of strong aqueous bases or acids. The conversion of methyl acetate back into its components, by an acid, is a first-order reaction with respect to the ester. The reaction of methyl acetate and a base, for example sodium hydroxide, is a second-order reaction with respect to both reactants Methyl acetate is an ester that is synthesized from acetic acid and methanol in the presence of strong acids such as sulfuric acid in an esterification reaction. In the presence of strong bases such as sodium hydroxide or strong acids such as hydrochloric acid or sulfuric acid it is hydrolyzed back into methanol and acetic acid, especially at elevated temperature.; Methyl acetate, also known as acetic acid methyl ester or methyl ethanoate, is a clear, flammable liquid with a characteristic, not unpleasant smell like certain glues or nail polish removers. Methyl acetate has characteristics very similar to its analog ethyl acetate. Methyl acetate is used as a solvent in glues, paints, and nail polish removers, in chemical reactions, and for extractions. Methyl acetate is a non-polar (lipophilic) to weakly polar (hydrophilic) aprotic solvent. Methyl acetate has a solubility of 25\\% in water at room temperature. At elevated temperature its solubility in water is much higher. Methyl acetate is not stable in the presence of strong aqueous bases or acids. Methyl acetate is VOC exempt.; The conversion of methyl acetate back into its components, by an acid, is a first-order reaction with respect to the ester. The reaction of methyl acetate and a base, for example sodium hydroxide, is a second-order reaction with respect to both reactants. Methyl acetate is a flavouring agent and can be found in many foods, some of which are apple, grape, banana, orange mint, and ginger.

   

Endrin

3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-Dimethanonaph[2,3-b]oxirene, 9ci

C12H8Cl6O (377.8706)


Endrin has been found as a contaminant throughout the environment, including foodstuffs, fish, human milk, etc Has been found as a contaminant throughout the environment, including foodstuffs, fish, human milk, etc.

   

12,13-EpOME

(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid

C18H32O3 (296.2351)


D004791 - Enzyme Inhibitors

   

4-Chlorobenzoic acid

4-Chlorobenzoic acid, sodium salt, 11C-labeled

C7H5ClO2 (155.9978)


CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4340; ORIGINAL_PRECURSOR_SCAN_NO 4338 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4332; ORIGINAL_PRECURSOR_SCAN_NO 4329 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4361; ORIGINAL_PRECURSOR_SCAN_NO 4356 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4423; ORIGINAL_PRECURSOR_SCAN_NO 4419 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4331; ORIGINAL_PRECURSOR_SCAN_NO 4328 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4339; ORIGINAL_PRECURSOR_SCAN_NO 4337 KEIO_ID C104

   

Isoguvacine

1,2,3,6-tetrahydropyridine-4-carboxylic acid

C6H9NO2 (127.0633)


Acquisition and generation of the data is financially supported in part by CREST/JST. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists

   

5'-Deoxyadenosine

(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-methyloxolane-3,4-diol

C10H13N5O3 (251.1018)


5-Deoxyadenosine is an oxidized nucleoside found in the urine of normal subjects. Oxidized nucleosides represent excellent biomarkers for determining the extent of damage in genetic material, which has long been of interest in understanding the mechanism of aging, neurodegenerative diseases, and carcinogenesis. (PMID 15116424). The normal form of deoxyadenosine used in DNA synthesis and repair is 2-deoxyadenosine where the hydroxyl group (-OH) is at the 2 position of its ribose sugar moiety. 5-deoxyadenosine has its hydroxyl group at the 5 position of the ribose sugar. [HMDB] 5-Deoxyadenosine is an oxidized nucleoside found in the urine of normal subjects. Oxidized nucleosides represent excellent biomarkers for determining the extent of damage in genetic material, which has long been of interest in understanding the mechanism of aging, neurodegenerative diseases, and carcinogenesis. (PMID 15116424). The normal form of deoxyadenosine used in DNA synthesis and repair is 2-deoxyadenosine where the hydroxyl group (-OH) is at the 2 position of its ribose sugar moiety. 5-deoxyadenosine has its hydroxyl group at the 5 position of the ribose sugar. KEIO_ID D082; [MS2] KO008948 KEIO_ID D082 5'-Deoxyadenosine is an oxidized nucleoside found in the urine of normal subjects. 5'-Deoxyadenosine shows anti-orthopoxvirus activity[1]. 5'-Deoxyadenosine is an oxidized nucleoside found in the urine of normal subjects. 5'-Deoxyadenosine shows anti-orthopoxvirus activity[1].

   

Octanoylcarnitine

O-octanoyl-R-carnitine

C15H29NO4 (287.2096)


CONFIDENCE standard compound; INTERNAL_ID 253 L-Octanoylcarnitine is a plasma metabolite and a physiologically active form of octanoylcarnitine. L-Octanoylcarnitine can be used for the research of breast cancer[1][2][3].

   

Isobutyryl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C25H42N7O17P3S (837.1571)


Isobutyryl-CoA is a substrate for Acyl-CoA dehydrogenase (short-chain specific, mitochondrial), Acyl-CoA dehydrogenase (medium-chain specific, mitochondrial) and Acyl-CoA dehydrogenase (long-chain specific, mitochondrial). [HMDB] Isobutyryl-CoA is a substrate for Acyl-CoA dehydrogenase (short-chain specific, mitochondrial), Acyl-CoA dehydrogenase (medium-chain specific, mitochondrial) and Acyl-CoA dehydrogenase (long-chain specific, mitochondrial). Acquisition and generation of the data is financially supported in part by CREST/JST.

   

Glucotropaeolin

{[(E)-(2-phenyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid

C14H19NO9S2 (409.0501)


Glucotropeolin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucotropaeolin has been detected, but not quantified in, several different foods, such as white mustards, garden cress, horseradish, cabbages, and Brassicas. This could make glucotropaeolin a potential biomarker for the consumption of these foods. Glucotropaeolin is isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress), and other crucifers. Isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress) and other crucifers. Glucotropaeolin is found in many foods, some of which are brassicas, horseradish, papaya, and white mustard. Acquisition and generation of the data is financially supported in part by CREST/JST.

   

Cytidine 3'-monophosphate

{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

C9H14N3O8P (323.0518)


Cytidine 3-monophosphate (3-CMP), also known as 3-cytidylic acid or 3-cytidylate, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Cytidine 3-monophosphate has been identified in the human placenta (PMID: 32033212). Acquisition and generation of the data is financially supported in part by CREST/JST.

   

6-Hydroxydaidzein

6,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI

C15H10O5 (270.0528)


6-Hydroxydaidzein is found in pulses. 6-Hydroxydaidzein is isolated from fermented soybeans (Glycine max Isolated from fermented soybeans (Glycine max). 6-Hydroxydaidzein is found in soy bean and pulses.

   

2-Amino-a-carboline

2-Amino-9H-pyrido(2,3-b)indole, D-labeled

C11H9N3 (183.0796)


2-Amino-a-carboline is found in cooked foods as pyrolysis produced of tryptophan. Found in cooked foods as pyrol. production of tryptophan. CONFIDENCE standard compound; INTERNAL_ID 8

   

Artemisin

Artemisin

C15H18O4 (262.1205)


D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides

   

alpha-Cadinol

(1R,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

C15H26O (222.1984)


alpha-Cadinol is found in cloves. alpha-Cadinol is a constituent of Juniperus communis (juniper)

   

Sulochrin

Sulochrin

C17H16O7 (332.0896)


A benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid.

   

Androstanedione

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C19H28O2 (288.2089)


Androstanedione belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Thus, androstanedione is considered to be a steroid lipid molecule. Androstanedione is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Androstanedione is a steroid metabolite and a procursor of both testosterone and estrone. It is a product of enzyme 3alpha-hydroxysteroid dehydrogenase [EC 1.1.1.50] in pathway Androgen and estrogen metabolism (KEGG). [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

Iridin

5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

C24H26O13 (522.1373)


Iridin is a glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It is functionally related to an irigenin. Iridin is a natural product found in Iris milesii, Iris tectorum, and other organisms with data available. See also: Iris versicolor root (part of). A glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Iridin is an isoflavone isolated from Iris milesii[1]. Iridin is an isoflavone isolated from Iris milesii[1].

   

Apigenin 7,4'-dimethyl ether

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one

C17H14O5 (298.0841)


Apigenin 7,4-dimethyl ether, also known as apigenin dimethylether or 4,7-dimethylapigenin, belongs to the class of organic compounds known as 7-O-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, apigenin 7,4-dimethyl ether is considered to be a flavonoid lipid molecule. Apigenin 7,4-dimethyl ether is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, apigenin 7,4-dimethyl ether has been detected, but not quantified in, common sages and sweet basils. This could make apigenin 7,4-dimethyl ether a potential biomarker for the consumption of these foods. BioTransformer predicts that apigenin 7,4-dimethyl ether is a product of 4,5,7-trimethoxyflavone metabolism via an O-dealkylation reaction and catalyzed by CYP2C9 and CYP2C19 enzymes (PMID: 30612223). 4-methylgenkwanin, also known as apigenin dimethylether or 4,7-dimethylapigenin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 4-methylgenkwanin is considered to be a flavonoid lipid molecule. 4-methylgenkwanin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-methylgenkwanin can be found in common sage and sweet basil, which makes 4-methylgenkwanin a potential biomarker for the consumption of these food products. The compound 7,4'-Di-O-methylapigenin may be partly responsible for the reported antifungal activity of C. zeyheri, and may serve as a potential source of lead compounds that can be developed as antifungal phytomedicines.And it also showed inhibition of the drug efflux pumps (with IC50 = 51.64 μg/ml). IC50:51.64 μg/ml(Candida albicans drug efflux pumps)[2] In vitro: The isolated 7,4'-Di-O-methylapigenin was further investigated for its inhibitory activity on ABC drug efflux pumps in C. albicans by monitoring an increase in ciprofloxacin, assessing the level of its accumulation, in response to reserpine. There was a higher accumulation of ciprofloxacin in Candida cells in the presence of 7,4'-Di-O-methylapigenin than with reserpine. The compound 7,4'-Di-O-methylapigenine demonstrated the activity in a dose-dependent manner with IC50 value of 51.64 μg/ml. These results support those obtained from synergism assays where by the underlying synergistic antifungal mechanisms could be due to blockage of ABC efflux pumps and increasing the susceptibility of Candida to miconazole.[2] In vivo: In searching for natural products as potential anti-inflammatory agents, 7,4'-Di-O-methylapigenin wasn't evaluated in vivo for its ability to inhibit acute inflammation.[1] The compound 7,4'-Di-O-methylapigenin may be partly responsible for the reported antifungal activity of C. zeyheri, and may serve as a potential source of lead compounds that can be developed as antifungal phytomedicines.And it also showed inhibition of the drug efflux pumps (with IC50 = 51.64 μg/ml). IC50:51.64 μg/ml(Candida albicans drug efflux pumps)[2] In vitro: The isolated 7,4'-Di-O-methylapigenin was further investigated for its inhibitory activity on ABC drug efflux pumps in C. albicans by monitoring an increase in ciprofloxacin, assessing the level of its accumulation, in response to reserpine. There was a higher accumulation of ciprofloxacin in Candida cells in the presence of 7,4'-Di-O-methylapigenin than with reserpine. The compound 7,4'-Di-O-methylapigenine demonstrated the activity in a dose-dependent manner with IC50 value of 51.64 μg/ml. These results support those obtained from synergism assays where by the underlying synergistic antifungal mechanisms could be due to blockage of ABC efflux pumps and increasing the susceptibility of Candida to miconazole.[2] In vivo: In searching for natural products as potential anti-inflammatory agents, 7,4'-Di-O-methylapigenin wasn't evaluated in vivo for its ability to inhibit acute inflammation.[1]

   

2,6-Dimethoxy-1,4-benzoquinone

3,5-Dimethoxy-1,4-benzoquinone; 3,5-Dimethoxybenzoquinone; NSC 24500

C8H8O4 (168.0423)


2,6-Dimethoxy-1,4-benzoquinone is a natural product found in Diospyros eriantha, Iris milesii, and other organisms with data available. 2,6-Dimethoxyquinone is a methoxy-substituted benzoquinone and bioactive compound found in fermented wheat germ extracts, with potential antineoplastic and immune-enhancing activity. 2,6-Dimethoxyquinone (2,6-DMBQ) inhibits anaerobic glycolysis thereby preventing cellular metabolism and inducing apoptosis. As cancer cells use the anaerobic glycolysis pathway to metabolize glucose and cancer cells proliferate at an increased rate as compared to normal, healthy cells, this agent is specifically cytotoxic towards cancer cells. In addition, 2,6-DMBQ exerts immune-enhancing effects by increasing natural killer (NK) cell and T-cell activity against cancer cells. See also: Acai fruit pulp (part of). 2,6-Dimethoxy-1,4-benzoquinone is found in common wheat. 2,6-Dimethoxy-1,4-benzoquinone is a constituent of bark of Phyllostachys heterocycla var. pubescens (moso bamboo) Constituent of bark of Phyllostachys heterocycla variety pubescens (moso bamboo). 2,6-Dimethoxy-1,4-benzoquinone is found in green vegetables and common wheat. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1]. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1].

   

Shikomol

4-Allylpyrocatechol formaldehyde acetal

C10H10O2 (162.0681)


   

Roridin A

(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26R)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2-oxirane]-11,22-dione

C29H40O9 (532.2672)


CONFIDENCE isolated standard D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins

   

N-Octanoyl-DL-homoserine lactone

N-(2-Oxotetrahydrofuran-3-YL)octanamide

C12H21NO3 (227.1521)


   

OOHL

3-Oxo-octanoic acid (2-oxo-tetrahydro-furan-3-YL)-amide

C12H19NO4 (241.1314)


   

11beta-OHA4

11β-hydroxyandrost-4-ene-3,17-dione

C19H26O3 (302.1882)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones CONFIDENCE standard compound; INTERNAL_ID 2829 11-Beta-hydroxyandrostenedione (4-Androsten-11β-ol-3,17-dione) is a steroid mainly found in the the adrenal origin (11β-hydroxylase is present in adrenal tissue, but absent in ovarian tissue). 11-Beta-hydroxyandrostenedione is a 11β-hydroxysteroid dehydrogenase (11βHSD) isozymes inhibitor. As 4-androstenedione increases, measuring plasma 11-Beta-hydroxyandrostenedione can distinguish the adrenal or ovarian origin of hyperandrogenism[1][2].

   

Prostaglandin B2

(5Z)-7-{2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoic acid

C20H30O4 (334.2144)


Prostaglandin B2 (PGB2) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207). Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. Prostaglandin B2 (PGB2) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207)

   

14,15-DiHETrE

(±)14,15-dihydroxy-5Z,8Z,11Z-eicosatrienoic acid

C20H34O4 (338.2457)


14,15-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. Regulation of P450 eicosanoid levels is determined by many factors, including the induction or repression of the P450 enzymes responsible for their formation. Fibrate drugs are part of a diverse group of compounds known as peroxisome proliferators, which also include herbicides and phthalate ester plasticizers. Peroxisome proliferators act via peroxisome proliferator-activated receptor (PPAR ). This receptor is a member of the PPAR nuclear receptor family that also consists of the PPAR and PPAR isoforms. PPAR is mainly expressed in the heart, liver, and kidney, whereas the expression of PPAR is predominantly in the adipose tissue. The biological role of PPAR as a lipid sensor has been well established. 14,15-DiHETrE is a potent activators of PPAR and PPAR . shown to induce the binding of PPAR to a peroxisome proliferator response element (PPRE). Furthermore, 14,15-DiHETrE behaves like peroxisome proliferators in that is able to alter apoA-I and apoA-II mRNA expression. 14,15-DiHETrE is the most potent PPARalpha activator in a COS-7 cell expression system producing a 12-fold increase in PPARalpha-mediated luciferase activity. (PMID: 17431031, 16113065) [HMDB] 14,15-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. Regulation of P450 eicosanoid levels is determined by many factors, including the induction or repression of the P450 enzymes responsible for their formation. Fibrate drugs are part of a diverse group of compounds known as peroxisome proliferators, which also include herbicides and phthalate ester plasticizers. Peroxisome proliferators act via peroxisome proliferator-activated receptor (PPAR). This receptor is a member of the PPAR nuclear receptor family that also consists of the PPAR and PPAR isoforms. PPAR is mainly expressed in the heart, liver, and kidney, whereas the expression of PPAR is predominantly in the adipose tissue. The biological role of PPAR as a lipid sensor has been well established. 14,15-DiHETrE is a potent activators of PPAR and PPAR, shown to induce the binding of PPAR to a peroxisome proliferator response element (PPRE). Furthermore, 14,15-DiHETrE behaves like peroxisome proliferators in that is able to alter apoA-I and apoA-II mRNA expression. 14,15-DiHETrE is the most potent PPARalpha activator in a COS-7 cell expression system producing a 12-fold increase in PPARalpha-mediated luciferase activity. (PMID: 17431031, 16113065).

   

Wighteone

4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-6-(3-METHYL-2-BUTEN-1-YL)-

C20H18O5 (338.1154)


A natural product found in Ficus mucuso. Wighteone is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4 and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It is functionally related to an isoflavone. Wighteone is a natural product found in Genista ephedroides, Erythrina suberosa, and other organisms with data available. A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4 and a prenyl group at position 6. It has been isolated from Ficus mucuso. Wighteone is a compound isolated from the aerial parts of Genista ephedroides[1]. Wighteone is a compound isolated from the aerial parts of Genista ephedroides[1].

   

N1-trans-Feruloylagmatine

(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C15H22N4O3 (306.1692)


N1-trans-Feruloylagmatine is found in cereals and cereal products. N1-trans-Feruloylagmatine is isolated from Triticum aestivum (wheat) exposed to low temps. Isolated from Triticum aestivum (wheat) exposed to low temps. N1-trans-Feruloylagmatine is found in wheat and cereals and cereal products.

   

Strictosidine

3-α(S)-Strictosidine

C27H34N2O9 (530.2264)


D000970 - Antineoplastic Agents > D014748 - Vinca Alkaloids Annotation level-3 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.677 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.675 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.666

   

Rhodoviolascin

3,3,4,4-Tetradehydro-1,1,2,2-tetrahydro-1,1-dimethoxy-psi,psi-carotene

C42H60O2 (596.4593)


A carotenoid ether that is (3E,3E)-1,1-dihydroxy-3,3,4,4-tetradehydro-1,1,2,2-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

Flavoxate

2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid

C24H25NO4 (391.1783)


A drug that has been used in various urinary syndromes and as an antispasmodic. Its therapeutic usefulness and its mechanism of action are not clear. It may have local anesthetic activity and direct relaxing effects on smooth muscle as well as some activity as a muscarinic antagonist. [PubChem] G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BD - Drugs for urinary frequency and incontinence C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D000089162 - Genitourinary Agents > D064804 - Urological Agents

   

Heptanal

Oenanthic aldehyde

C7H14O (114.1045)


Heptanal, also known as enanthal or N-heptaldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, heptanal is considered to be a fatty aldehyde lipid molecule. It is a colourless liquid with a strong fruity odor, which is used as precursor to components in perfumes and lubricants. Heptanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Heptanal exists in all eukaryotes, ranging from yeast to humans. Heptanal is an aldehydic, citrus, and fat tasting compound. heptanal is found, on average, in the highest concentration in a few different foods, such as corns, tea, and sweet oranges and in a lower concentration in lemons, wild carrots, and carrots. heptanal has also been detected, but not quantified, in several different foods, such as horned melons, common beets, dills, red bell peppers, and malus (crab apple). This could make heptanal a potential biomarker for the consumption of these foods. The formation of heptanal in the fractional distillation of castor oil was already described in 1878. The large-scale production is based on the pyrolytic cleavage of ricinoleic acid ester (Arkema method) and on the hydroformylation of 1-hexene with rhodium 2-ethylhexanoate as a catalyst upon addition of some 2-ethylhexanoic acid (Oxea method):Heptanal naturally occurs in the essential oils of ylang-ylang (Cananga odorata), clary sage (Salvia sclarea), lemon (Citrus x limon), bitter orange (Citrus x aurantium), rose (Rosa) and hyacinth (Hyacinthus). Heptanal is a potentially toxic compound. Heptanal has been found to be associated with several diseases such as ulcerative colitis, crohns disease, uremia, and nonalcoholic fatty liver disease; also heptanal has been linked to the inborn metabolic disorders including celiac disease. The compound has a flash point of 39.5 °C. The explosion range is between 1.1\\% by volume as the lower explosion limit (LEL) and 5.2\\% by volume as the upper explosion limit. Heptanal or heptanaldehyde is an alkyl aldehyde. Full hydrogenation provides the branched primary alcohol 2-pentylnonan-1-ol, also accessible from the Guerbet reaction from heptanol. A by-product of the given reaction is the unpleasant rancid smelling (Z)-2-pentyl-2-nonenal. Heptanal forms flammable vapor-air mixtures. Heptanal is a flammable, slightly volatile colorless liquid of pervasive fruity to oily-greasy odor, which is miscible with alcohols and practically insoluble in water. Heptanal reacts with benzaldehyde in a Knoevenagel reaction under basic catalysis with high yield and selectivity (> 90\\%) to alpha-pentylcinnamaldehyde (also called jasmine aldehyde because of the typical jasmine odor), which is mostly used in many fragrances as a cis/trans isomer mixture. Found in essential oils of ylang-ylang, clary sage, California orange, bitter orange and others. Flavouring agent

   

2,2,3-trihydroxybiphenyl

3-(2-Hydroxyphenyl)catechol

C12H10O3 (202.063)


   

Indanone

2,3-dihydro-1H-inden-1-one

C9H8O (132.0575)


Indanone is part of the Steroid hormone biosynthesis, and Arachidonic acid metabolism pathways. It is a substrate for: Aldo-keto reductase family 1 member C1, and Aldo-keto reductase family 1 member C3. D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics

   

S-Methyl GSH

2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid

C11H19N3O6S (321.0995)


S-Methylglutathione is an S-substitued?glutathione and a stronger nucleophile than GSH[1]. S-Methylglutathione has inhibitory effect on glyoxalase 1[2].

   

gamma-Humulene

(1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene (1E,6Z)-humula-1(11),4(13),5-triene

C15H24 (204.1878)


   

L-Aspartate-semialdehyde

L-Aspartic acid beta-semialdehyde

C4H7NO3 (117.0426)


L-Aspartate-semialdehyde (CAS: 15106-57-7) is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. In the lysine biosynthesis I pathway, L-aspartate-semialdehyde is produced from a reaction between L-aspartyl-4-phosphate and NADPH, with phosphate and NADP+ as byproducts. The reaction is catalyzed by aspartate-semialdehyde dehydrogenase. L-Aspartate-semialdehyde reacts with pyruvate to produce L-2,3-dihydrodipicolinate and water. Dihydrodipicolinate synthase catalyzes this reaction. In the homoserine biosynthesis pathway, L-aspartate-semialdehyde is produced from a reaction between L-aspartyl-4-phosphate and NADPH, with phosphate and NADP+ as byproducts. The reaction is catalyzed by aspartate-semialdehyde dehydrogenase. L-Aspartate-semialdehyde reacts with NAD(P)H and H+ to form homoserine and NAD(P)+. L-Aspartate-semialdehyde is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways.

   

CDP-ethanolamine

(2-aminoethoxy)[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

C11H20N4O11P2 (446.0604)


CDP-ethanolamine, also known as cytidine 5’-diphosphoethanolamine, belongs to the class of organic compounds known as CDP-ethanolamines. These are phosphoethanolamines that consist of an ethanolamine having a cytidine 5-diphosphate moiety attached to the oxygen. CDP-ethanolamine is a very strong basic compound (based on its pKa). In humans, CDP-ethanolamine is involved in phosphatidylethanolamine biosynthesis. Outside of the human body, CDP-ethanolamine has been detected, but not quantified in, several different foods, such as Chinese water chestnuts, buffalo currants, red huckleberries, eggplants, and brazil nuts. This could make CDP-ethanolamine a potential biomarker for the consumption of these foods. Cytidine is a molecule (known as a nucleoside) that is formed when cytosine is attached to a ribose ring (also known as a ribofuranose) via a beta-N1-glycosidic bond. [HMDB]. CDP-Ethanolamine is found in many foods, some of which are allspice, hedge mustard, wasabi, and green vegetables.

   

Pyridoxine 5'-phosphate

5-Hydroxy-6-methyl-3,4-pyridinedimethanol alpha( 3)-(dihydrogen phosphate)

C8H12NO6P (249.0402)


Pyridoxine phosphate, also known as pyridoxine 5-phosphoric acid or pyridoxine 5-(dihydrogen phosphate), is a member of the class of compounds known as pyridoxine-5-phosphates. Pyridoxine-5-phosphates are pyridoxines that carry a phosphate group at the 5-position. Pyridoxine phosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Pyridoxine phosphate can be found primarily in blood. Within the cell, pyridoxine phosphate is primarily located in the cytoplasm (predicted from logP). Pyridoxine phosphate exists in all living species, ranging from bacteria to humans. In humans, pyridoxine phosphate is involved in the vitamin B6 metabolism. Pyridoxine phosphate is also involved in hypophosphatasia, which is a metabolic disorder. Moreover, pyridoxine phosphate is found to be associated with obesity. Pyridoxine 5-phosphate is a substrate for Pyridoxine-5-phosphate oxidase and Pyridoxal kinase.

   

2-Acetolactate

2-hydroxy-2-methyl-3-oxobutanoic acid

C5H8O4 (132.0423)


2-Acetolactate is involved in the butanoate metabolism and pantothenate and CoA biosynthesis pathways. In the butanoate metabolism pathway, 2-Acetolactate is created from 2-(alpha-Hydroxyethyl)thiamine diphosphate by acetolactate synthase [EC:2.2.1.6]. 2-Acetolactate is then converted to (R)-Acetoin by acetolactate decarboxylase [EC:4.1.1.5]. In the pantothenate and CoA pathway, 2-Acetolactate is irreversibly created from pyruvate by acetolactate synthase [EC:2.2.1.6]. 2-Acetolactate is then irreversibly converted to 2,3-Dihydroxy-3-methylbutanoate by ketol-acid reductoisomerase [EC:1.1.1.86]. 2-Acetolactate is involved in the butanoate metabolism and pantothenate and CoA biosynthesis pathways.

   

2-Aminoadenosine

2,6-Diaminopurine riboside

C10H14N6O4 (282.1076)


2-Aminoadenosine is an adenosine analog. Adenosine analogs mostly act as smooth muscle vasodilators and have also been shown to inhibit cancer progression. Its popular products are adenosine phosphate, Acadesine (HY-13417), Clofarabine (HY-A0005), Fludarabine phosphate (HY-B0028) and Vidarabine (HY-B0277)[1].

   

S-Formylglutathione

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(formylsulfanyl)ethyl]carbamoyl}butanoic acid

C11H17N3O7S (335.0787)


S-Formylglutathione, also known as L-gamma-glutamyl-S-formyl-L-cysteinylglycine, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of three to ten alpha-amino acids joined by peptide bonds. S-Formylglutathione is a very strong basic compound (based on its pKa). S-Formylglutathione exists in all living species, ranging from bacteria to humans. Outside of the human body, S-formylglutathione has been detected, but not quantified in, several different foods, such as sweet marjorams, muscadine grapes, amaranths, lemon verbena, and garden tomato. This could make S-formylglutathione a potential biomarker for the consumption of these foods. S-Formylglutathione is formed from the oxidation of S-hydroxymethylglutathione by the enzyme formaldehyde dehydrogenase (FDH; EC 1.2.1.1) in the presence of NAD (PMID: 2806555). S-Formylglutathione is formed from the oxidation of S-hydroxymethylglutathione by the enzyme formaldehyde dehydrogenase (FDH; EC 1.2.1.1) in the presence of NAD (PubMed ID 2806555) [HMDB]. S-Formylglutathione is found in many foods, some of which are horseradish tree, wild carrot, japanese walnut, and red beetroot.

   

Mevalonic acid-5P

(3R)-3-Hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid

C6H13O7P (228.0399)


Mevalonic acid-5p, also known as (R)-5-phosphomevalonate or mevalonate-5p, is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Thus, mevalonic acid-5p is considered to be a fatty acid lipid molecule. Mevalonic acid-5p is soluble (in water) and a moderately acidic compound (based on its pKa). Mevalonic acid-5p can be found in a number of food items such as rowanberry, common oregano, caraway, and cherry tomato, which makes mevalonic acid-5p a potential biomarker for the consumption of these food products. Mevalonic acid-5p can be found primarily throughout most human tissues. Mevalonic acid-5p exists in all eukaryotes, ranging from yeast to humans. In humans, mevalonic acid-5p is involved in several metabolic pathways, some of which include pamidronate action pathway, rosuvastatin action pathway, pravastatin action pathway, and lovastatin action pathway. Mevalonic acid-5p is also involved in several metabolic disorders, some of which include hypercholesterolemia, lysosomal acid lipase deficiency (wolman disease), hyper-igd syndrome, and mevalonic aciduria. Mevalonic acid-5P (CAS: 1189-94-2), also known as 5-phosphomevalonic acid, belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Within humans, mevalonic acid-5P participates in many enzymatic reactions. In particular, mevalonic acid-5P can be biosynthesized from mevalonate; which is mediated by the enzyme mevalonate kinase. In addition, mevalonic acid-5P can be converted into mevalonic acid-5-pyrophosphate through its interaction with the enzyme phosphomevalonate kinase. In humans, mevalonic acid-5P is involved in the mevalonate pathway. Outside of the human body, mevalonic acid-5P has been detected, but not quantified in, several different foods, such as oriental wheat, devilfish, pepper (spice), redcurrants, and star fruits. This could make mevalonic acid-5P a potential biomarker for the consumption of these foods.

   

Oxidized dithiothreitol

trans-4,5-Dihydroxy-1,2-dithiane

C4H8O2S2 (151.9966)


Oxidized dithiothreitol is part of the Ubiquinone and other terpenoid-quinone biosynthesis pathway. It is a substrate for: Vitamin K epoxide reductase complex subunit 1.

   

UDP-N-acetylmuramoyl-L-alanine

Uridine-5-diphosphate-n-acetylmuramoyl-l-alanine

C23H36N4O20P2 (750.1398)


   

GDP-4-Dehydro-6-deoxy-D-mannose

[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid

C16H23N5O15P2 (587.0666)


GDP-4-Dehydro-6-deoxy-D-mannose is an intermediate in the fucosylation of mammalian cells. The functional significance of these fucosylated glycans is unclear, although there is evidence that the sialyl Lex determinant participaates in leukocyte adhesion and trafficking processes. GDP-4-Dehydro-6-deoxy-D-mannose is generated by GDP-D-mannose-4,6-dehydratase (GMD). This compound is then converted by the FX protein (GDP-4-keto-6-D-deoxymannose epimerase/GDP-4-keto-6-L-galactose reductase) to GDP-L-fucose. (PMID: 11698403) [HMDB]. GDP-4-Dehydro-6-deoxy-D-mannose is found in many foods, some of which are bayberry, cherimoya, greenthread tea, and pulses. GDP-4-Dehydro-6-deoxy-D-mannose is an intermediate in the fucosylation of mammalian cells. The functional significance of these fucosylated glycans is unclear, although there is evidence that the sialyl Lex determinant participaates in leukocyte adhesion and trafficking processes. GDP-4-Dehydro-6-deoxy-D-mannose is generated by GDP-D-mannose-4,6-dehydratase (GMD). This compound is then converted by the FX protein (GDP-4-keto-6-D-deoxymannose epimerase/GDP-4-keto-6-L-galactose reductase) to GDP-L-fucose. (PMID: 11698403). COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

pregnane

17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C21H36 (288.2817)


   

Carbamic acid

Carbamic acid, potassium salt

CH3NO2 (61.0164)


Carbamic acid is occasionally found as carbamate in workers exposed to pesticides. Carbamates, particularly carbofuran, seem to be more associated with exuberant and diversified symptomatology of pesticide exposure than organophosphates. Neurological symptoms occur among farmers occupationally exposed to acetylcholinesterase-inhibiting insecticides such as carbamates. Carbamic acid products of several amines, such as beta-N-methylamino-L-alanine (BMAA), ethylenediamine, and L-cysteine have been implicated in toxicity. Studies suggested that a significant portion of amino-compounds in biological samples (that naturally contain CO2/bicarbonate) can be present as a carbamic acid. The formation of carbamate glucuronide metabolites has been described for numerous pharmaceuticals and they have been identified in all of the species commonly used in drug metabolism studies (rat, dog, mouse, rabbit, guinea pig, and human). There has been no obvious species specificity for their formation and no preference for 1 or 2 degree amines. Many biological reactions have also been described in the literature that involve the reaction of CO2 with amino groups of biomolecules. For example, CO2 generated from cellular respiration is expired in part through the reversible formation of a carbamate between CO2 and the -amino groups of the alpha and beta-chains of hemoglobin. Glucuronidation is an important mechanism used by mammalian systems to clear and eliminate both endogenous and foreign chemicals. Many functional groups are susceptible to conjugation with glucuronic acid, including hydroxyls, phenols, carboxyls, activated carbons, thiols, amines, and selenium. Primary and secondary amines can also react with carbon dioxide (CO2) via a reversible reaction to form a carbamic acid. The carbamic acid is also a substrate for glucuronidation and results in a stable carbamate glucuronide metabolite. The detection and characterization of these products has been facilitated greatly by the advent of soft ionization mass spectrometry techniques and high field NMR instrumentation. (PMID: 16268118, 17168688, 12929145).

   

Decyl alcohol

N-Decyl alcohol, magnesium salt

C10H22O (158.1671)


1-Decanol, or decyl alcohol, is a straight chain fatty alcohol with ten carbon atoms and the molecular formula CH3(CH2)9OH. It is a colorless viscous liquid that is insoluble in water. 1-Decanol has a strong odour. Decanol is used in the manufacture of plasticizers, lubricants, surfactants and solvents. Decanol causes a high irritability to skin and eyes, when splashed into the eyes it can cause permanent damage. Also inhalation and ingestion can be harmful, it can also function as a narcotic. It is also harmful to the environment. Isolated from plant sources, e.g. citrus oils, apple, coriander, babaco fruit (Carica pentagonia), wines, scallop and other foods

   

Nopaline

N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid

C11H20N4O6 (304.1383)


   

Lauroyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

C33H58N7O17P3S (949.2823)


Lauroyl-CoA is a substrate for Protein FAM34A. [HMDB]. Lauroyl-CoA is found in many foods, some of which are apricot, hazelnut, other soy product, and thistle. Lauroyl-CoA is a substrate for Protein FAM34A.

   

3-Oxosteroid

Dodecahydro-10,13-dimethyl-2H-cyclopenta[a]phenanthren-3(4H,9H,14H)-one

C19H30O (274.2297)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

Isoflavanone

2,3-dihydro-3-Phenyl-4H-1-benzopyran-4-one

C15H12O2 (224.0837)


   

Maltohexaose

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

C36H62O31 (990.3275)


Maltohexaose is a polysaccharide with 6 units of glucose and can be classified as a maltodextrin. Maltodextrin is a polysaccharide that is used as a food additive. It is produced from starch by partial hydrolysis and is usually found as a creamy-white hygroscopic spray-dried powder. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might be either moderately sweet or almost flavourless. It is commonly used for the production of natural sodas and candy such as SweeTarts. Maltodextrin consists of D-glucose units connected in chains of variable length. The glucose units are primarily linked with α(1→4) glycosidic bonds. Maltodextrin is typically composed of a mixture of chains that vary from three to nineteen glucose units long. Maltodextrins are classified by DE (dextrose equivalent) and have a DE between 3 to 20. The higher the DE value, the shorter the glucose chains, and the higher the sweetness and solubility. Above DE 20, the European Unions CN code calls it glucose syrup, at DE 10 or lower the customs CN code nomenclature classifies maltodextrins as dextrins (Wikipedia). A 1,4-alpha-D-glucan reacts with H2O to produce maltohexaose. alpha-Amylase is responsible for catalyzing this reaction. Alpha-maltohexaose is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. Maltohexaose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose is a natural product found in Homo sapiens and Bos taurus with data available. Constituent of corn starch. Amylolysis production from starch. Maltooligosaccharide mixtures are important food additives (sweeteners, gelling agents and viscosity modifiers) A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. Maltohexaose is a natural saccharide, and can be produced from amylose, amylopectin and whole starch. Maltohexaose is a natural saccharide, and can be produced from amylose, amylopectin and whole starch.

   

Xanthommatin

Xanthommatin

C20H13N3O8 (423.0703)


An ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins.

   

Hexanal

N-Caproic aldehyde

C6H12O (100.0888)


Hexanal is an alkyl aldehyde found in human biofluids. Human milk samples collected from women contains hexanal. Among mediators of oxidative stress, highly reactive secondary aldehydic lipid peroxidation products can initiate the processes of spontaneous mutagenesis and carcinogenesis and can also act as a growth-regulating factors and signaling molecules. In specimens obtained from adult patients with brain astrocytomas, lower levels of n-hexanal are associated with poorer patient prognosis. Hexanal has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821). Hexanal is a volatile compound that has been associated with the development of undesirable flavours. The content of hexanal, which is a major breakdown product of linoleic acid (LA, n - 6 PUFA) oxidation, has been used to follow the course of lipid oxidation and off-flavour development in foods, and have been proposed as one potential marker of milk quality. A "cardboard-like" off-flavour is frequently associated with dehydrated milk products. This effect is highly correlated with the headspace concentration of hexanal. (Food Chemistry. Volume 107, Issue 1, 1 March 2008, Pages 558-569, PMID:17934948, 17487452). Constituent of many foodstuffs. A production of aerobic enzymatic transformations of plant constits. It is used in fruit flavours and in perfumery D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

METHYLAZOXYMETHANOL

METHYLAZOXYMETHANOL

C2H6N2O2 (90.0429)


D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D013723 - Teratogens

   

Isobutyronitrile

2-methylpropanenitrile

C4H7N (69.0578)


   

Dimethyl selenide

Dimethylselenide, 75Se-labeled

C2H6Se (109.9635)


Constituent of Allium subspecies Dimethyl selenide is found in many foods, some of which are breadnut tree seed, buffalo currant, guava, and muskmelon. Dimethyl selenide is found in onion-family vegetables. Dimethyl selenide is a constituent of Allium species.

   

Tetradecanoyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C35H62N7O17P3S (977.3136)


Tetradecanoyl-CoA (or myristoyl-CoA) is an intermediate in fatty acid biosynthesis, fatty acid elongation and the beta oxidation of fatty acids. It is also used in the myristoylation of proteins. The first pass through the beta-oxidation process starts with the saturated fatty acid palmitoyl-CoA and produces myristoyl-CoA. A total of four enzymatic steps are required, starting with VLCAD CoA dehydrogenase (Very Long Chain) activity, followed by three enzymatic steps catalyzed by enoyl-CoA hydratase, 3-hydroxyacyl-CoA dehydrogenase, and ketoacyl-CoA thiolase, all present in the mitochondria. Myristoylation of proteins is also catalyzed by the presence of myristoyl-CoA along with Myristoyl-CoA:protein N-myristoyltransferase (NMT). Myristoylation is an irreversible, co-translational (during translation) protein modification found in animals, plants, fungi and viruses. In this protein modification a myristoyl group (derived from myristioyl CoA) is covalently attached via an amide bond to the alpha-amino group of an N-terminal amino acid of a nascent polypeptide. It is more common on glycine residues but also occurs on other amino acids. Myristoylation also occurs post-translationally, for example when previously internal glycine residues become exposed by caspase cleavage during apoptosis. Myristoylation plays a vital role in membrane targeting and signal transduction in plant responses to environmental stress. Compared to other species that possess a single functional myristoyl-CoA: protein N-myristoyltransferase (NMT) gene copy, human, mouse and cow possess 2 NMT genes, and more than 2 protein isoforms. Myristoyl-coa, also known as S-tetradecanoyl-coenzyme a or myristoyl-coenzyme a, is a member of the class of compounds known as long-chain fatty acyl coas. Long-chain fatty acyl coas are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Myristoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Myristoyl-coa can be found in a number of food items such as sea-buckthornberry, anise, chicory, and cassava, which makes myristoyl-coa a potential biomarker for the consumption of these food products. Myristoyl-coa can be found primarily in human fibroblasts tissue. Myristoyl-coa exists in all eukaryotes, ranging from yeast to humans. In humans, myristoyl-coa is involved in few metabolic pathways, which include adrenoleukodystrophy, x-linked, beta oxidation of very long chain fatty acids, and fatty acid metabolism. Myristoyl-coa is also involved in several metabolic disorders, some of which include de novo triacylglycerol biosynthesis TG(18:0/14:0/22:0), de novo triacylglycerol biosynthesis tg(i-21:0/12:0/14:0), de novo triacylglycerol biosynthesis TG(18:1(9Z)/14:0/22:2(13Z,16Z)), and de novo triacylglycerol biosynthesis TG(14:0/16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)).

   

Acenaphthoquinone

1,2-Diketoacenaphthene

C12H6O2 (182.0368)


   

PPACK

D-Phe-Pro-Arg-CH2Cl

C21H31ClN6O3 (450.2146)


   

Isovaleryl-CoA

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

C26H44N7O17P3S (851.1727)


Isovaleryl-CoA is an intermediate metabolite in the catabolic pathway of leucine. The accumulation of derivatives of isovaleryl-CoA occurs in patients affected with isovaleric acidemia (IVA, OMIM 243500) an autosomal recessive inborn error of leucine metabolism caused by a deficiency of the mitochondrial enzyme isovaleryl-CoA dehydrogenase (IVD, EC 1.3.99.10, a flavoenzyme that catalyzes the conversion of isovaleryl-CoA to 3-methylcrotonyl-CoA). IVA was the first organic acidemia recognized in humans and can cause significant morbidity and mortality. Early diagnosis and treatment with a protein restricted diet and supplementation with carnitine and glycine are effective in promoting normal development in severely affected individuals. Both intra- and interfamilial variability have been recognized. Initially, two phenotypes with either an acute neonatal or a chronic intermittent presentation were described. More recently, a third group of individuals with mild biochemical abnormalities who can be asymptomatic have been identified through newborn screening of blood spots by tandem mass spectrometry. The majority of patients with IVA today are diagnosed pre-symptomatically through newborn screening by use of MS/MS which reveals elevations of the marker metabolite C5 acylcarnitine in dried blood spots. C5 acylcarnitine represents a mixture of isomers (isovalerylcarnitine, 2-methylbutyrylcarnitine, and pivaloylcarnitine). (PMID: 16602101, Am J Med Genet C Semin Med Genet. 2006 May 15;142(2):95-103.) [HMDB]. Isovaleryl-CoA is found in many foods, some of which are purple laver, alaska wild rhubarb, macadamia nut (m. tetraphylla), and green zucchini. Isovaleryl-CoA is an intermediate metabolite in the catabolic pathway of leucine. The accumulation of derivatives of isovaleryl-CoA occurs in patients affected with isovaleric acidemia (IVA, OMIM: 243500), an autosomal recessive inborn error of leucine metabolism caused by a deficiency of the mitochondrial enzyme isovaleryl-CoA dehydrogenase (IVD, EC 1.3.99.10), a flavoenzyme that catalyzes the conversion of isovaleryl-CoA into 3-methylcrotonyl-CoA. IVA was the first organic acidemia recognized in humans and can cause significant morbidity and mortality. Early diagnosis and treatment with a protein-restricted diet and supplementation with carnitine and glycine are effective in promoting normal development in severely affected individuals. Both intra- and interfamilial variability have been recognized. Initially, two phenotypes with either an acute neonatal or a chronic intermittent presentation were described. More recently, a third group of individuals with mild biochemical abnormalities who can be asymptomatic have been identified through newborn screening of blood spots by tandem mass spectrometry. The majority of patients with IVA today are diagnosed pre-symptomatically through newborn screening by use of MS/MS which reveals elevations of the marker metabolite C5 acylcarnitine in dried blood spots. C5 Acylcarnitine represents a mixture of isomers (isovalerylcarnitine, 2-methylbutyrylcarnitine, and pivaloylcarnitine) (PMID: 16602101).

   

arcaine

arcaine

C6H16N6 (172.1436)


D007004 - Hypoglycemic Agents > D001645 - Biguanides

   

L-Aspartyl-4-phosphate

(2S)-2-Amino-4-oxo-4-(phosphonooxy)butanoic acid

C4H8NO7P (213.0038)


L-Aspartyl-4-phosphate belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from a reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-Aspartyl-4-phosphate is a very strong basic compound (based on its pKa). L-Aspartyl-4-phosphate is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. L-Aspartyl-4-phosphate is produced from a reaction between L-aspartate and ATP, with ADP as a byproduct. The reaction is catalyzed by aspartate kinase. L-Aspartyl-4-phosphate reacts with NADPH to produce phosphate, L-aspartate-semialdehyde, and NADP+. Aspartate-semialdehyde dehydrogenase catalyzes this reaction. L-Aspartyl-4-phosphate is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids

   

4-Hydroxypheoxyacetate

4-Hydroxyphenoxyacetic acid

C8H8O4 (168.0423)


   

Deoxy-5-methylcytidylate

2-Deoxy-5-methylcytidine-5-monophosphate disodium salt

C10H16N3O7P (321.0726)


   

adenosine 5-phosphoramidate

adenosine 5-phosphoramidate

C10H15N6O6P (346.0791)


The phosphoramadite analogue of AMP.

   

D-myo-Inositol 3,4-bisphosphate

{[(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

C6H14O12P2 (339.9961)


D-myo-Inositol 3,4-bisphosphate belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. D-myo-Inositol 3,4-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, D-myo-inositol 3,4-bisphosphate participates in a number of enzymatic reactions. In particular, D-myo-inositol 3,4-bisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate through the action of the enzyme inositol polyphosphate 1-phosphatase. D-myo-Inositol 3,4-bisphosphate is an intermediate in inositol phosphate metabolism. D-myo-Inositol 3,4-bisphosphate is converted from D-myo-inositol-3-phosphate via inositol polyphosphate-4-phosphatase (EC 3.1.3.66). 1D-myo-Inositol 3,4-bisphosphate is an intermediate in inositol phosphate metabolism. 1D-myo-Inositol 3,4-bisphosphate is converted from 1D-myo-inositol-3-phosphate via inositol polyphosphate-4-phosphatase [EC:3.1.3.66]. [HMDB]

   

Muconolactone

4-Carboxymethyl-4-hydroxyisocrotonolactone

C6H6O4 (142.0266)


   

5-Methylthioribose 1-phosphate

{[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonic acid

C6H13O7PS (260.012)


5-Methylthioribose 1-phosphate belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. 5-Methylthioribose 1-phosphate is an intermediate in methionine biosynthesis. It is converted from 5-deoxy-5-methylthioadenosine by 5-deoxy-5-methylthioadenosine phosphorylase. Then it is converted to methionine (PMID: 2153115). In the methionine salvage pathway, 5-methylthioribose 1-phosphate isomerase (M1Pi) catalyzes the conversion of 5-methylthioribose 1-phosphate (MTR-1-P) into 5-methylthioribulose 1-phosphate (MTRu-1-P). 5-Methylthioribose 1-phosphate is an intermediate in methionine biosynthesis. It is converted from 5-Deoxy-5-methylthioadenosine by 5-Deoxy-5-methylthioadenosine phosphorylase. Then it is converted to methionine (PMID 2153115). In the methionine salvage pathway 5-methylthioribose 1-phosphate isomerase (M1Pi) catalyzes the conversion of 5-methylthioribose 1-phosphate (MTR-1-P) to 5-methylthioribulose 1-phosphate (MTRu-1-P) [HMDB]

   

SCHEMBL4290912

N(6)-[(indol-3-yl)acetyl]-L-lysine

C16H21N3O3 (303.1583)


D006133 - Growth Substances > D010937 - Plant Growth Regulators > D007210 - Indoleacetic Acids

   

Malyl-CoA

(2S)-4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-hydroxy-4-oxobutanoic acid

C25H40N7O20P3S (883.1262)


Malyl-CoA is a substrate of enzyme malyl-CoA lyase [EC 4.1.3.24] in glyoxylate and dicarboxylate metabolism pathway (KEGG). [HMDB] Malyl-CoA is a substrate of enzyme malyl-CoA lyase [EC 4.1.3.24] in glyoxylate and dicarboxylate metabolism pathway (KEGG).

   

2-Methyl-3-hydroxybutyryl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C26H44N7O18P3S (867.1676)


2-Methyl-3-hydroxybutyryl-CoA (CAS: 6701-38-8) belongs to the class of organic compounds known as (S)-3-hydroxyacyl-CoAs. These are organic compounds containing an (S)-3-hydroxyl acylated coenzyme A derivative. Thus, 2-methyl-3-hydroxybutyryl-CoA is considered to be a fatty ester lipid molecule. 2-Methyl-3-hydroxybutyryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Methyl-3-hydroxybutyryl-CoA is a substrate for 3-hydroxyacyl-CoA dehydrogenase type II, enoyl-CoA hydratase, trifunctional enzyme alpha subunit, short-chain 3-hydroxyacyl-CoA dehydrogenase, and peroxisomal bifunctional enzyme. 2-Methyl-3-hydroxybutyryl-CoA is a substrate for 3-hydroxyacyl-CoA dehydrogenase type II, Enoyl-CoA hydratase (mitochondrial), Trifunctional enzyme alpha subunit (mitochondrial), Short chain 3-hydroxyacyl-CoA dehydrogenase (mitochondrial) and Peroxisomal bifunctional enzyme. [HMDB]. 2-Methyl-3-hydroxybutyryl-CoA is found in many foods, some of which are malus (crab apple), sweet potato, white cabbage, and agave.

   

4-Nitrophenyl β-D-galactopyranoside

4-Nitrophenol-alpha-D-galactopyranoside

C12H15NO8 (301.0798)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels

   

17a-Hydroxypregnenolone

1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

C21H32O3 (332.2351)


17a-Hydroxypregnenolone is a 21-carbon steroid that is converted from pregnenolone by cytochrome P450 17alpha hydroxylase/C17,20 lyase (CYP17, EC 1.14.99.9). 17a-Hydroxypregnenolone is an intermediate in the delta-5 pathway of biosynthesis of gonadal steroid hormones and the adrenal corticosteroids. The first, rate-limiting and hormonally regulated step in the biosynthesis of all steroid hormones is the conversion of cholesterol to pregnenolone. The conversion of cholesterol to pregnenolone is accomplished by the cleavage of the cholesterol side chain, catalyzed by a mitochondrial cytochrome P450 enzyme termed P450scc where scc designates Side Chain Cleavage. All steroid hormones are made from the pregnenolone produced by P450scc; thus, the presence or absence of each of the activities of CYP17 directs this pregnenolone towards its final metabolic pathway. While all cytochrome P450 enzymes can catalyze multiple reactions on a single active site, CYP17 is the only one described to date in which these multiple activities are differentially regulated by a physiologic process. 17a-Hydroxypregnenolone is converted to dehydroepiandrosterone by the 17,20 lyase activity of CYP17. The ratio of the 17,20 lyase to 17 alpha-hydroxylase activity of CYP17 determines the ratio of C21 to C19 steroids produced. This ratio is regulated post-translationally by at least three factors: the abundance of the electron-donating protein P450 oxidoreductase, the presence of cytochrome b5, and the serine phosphorylation of CYP17. (PMID: 12573809). C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 17a-Hydroxypregnenolone is a pregnane steroid. 17a-Hydroxypregnenolone is a prohormone in the formation of dehydroepiandrosterone (DHEA).

   

Hydroxyacetone

Hydroxymethyl methyl ketone

C3H6O2 (74.0368)


Hydroxyacetone, also known as acetol or acetone alcohol, belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group. Hydroxyacetone exists in all living organisms, ranging from bacteria to humans. Hydroxyacetone is a sweet, caramel, and ethereal tasting compound. hydroxyacetone has been detected, but not quantified in several different foods, such as bog bilberries, cardoons, amaranths, black salsifies, and komatsuna. This could make hydroxyacetone a potential biomarker for the consumption of these foods. Hydroxyacetone is an intermediate in glycine, serine, and threonine metabolism. Present in beer, tobacco and honey Hydroxyacetone is an endogenous metabolite. Hydroxyacetone is an endogenous metabolite.

   

3-Oxooctanoyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C29H48N7O18P3S (907.1989)


3-Oxooctanoyl-CoA is the substrate of the acetyl-CoA C-acyltransferase/oxoacyl-CoA thiolase A (EC 2.3.1.16, SCP2/3-oxoacyl-CoA thiolase) present in peroxisomes from normal liver. Peroxisomes beta -oxidize a wide variety of substrates including straight chain fatty acids, 2-methyl-branched fatty acids, and the side chain of the bile acid intermediates di- and trihydroxycoprostanic acids. Peroxisomes contain several beta -oxidation pathways with different substrate specificities; or example, straight chain acyl-CoAs are desaturated by palmitoyl-CoA oxidase, and their enoyl-CoAs are then converted to 3-oxoacyl-CoAs by MFP-1, which forms (hydration) and dehydrogenates L-3(3S)-hydroxyacyl-CoAs; for example, straight chain acyl-CoAs are desaturated by palmitoyl-CoA oxidase (23), and their enoyl-CoAs are then converted to 3-oxoacyl-CoAs by 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), which forms (hydration) and dehydrogenates L-3(3S)-hydroxyacyl-CoAs and their enoyl-CoAs are then converted to the corresponding 3-oxoacyl-CoAs by long-chain-enoyl-CoA hydratase(EC 4.2.1.74), which forms and dehydrogenates D-3(3R)-hydroxyacyl-CoAs. (PMID: 9325339). 3-Oxooctanoyl-CoA is the substrate of the acetyl-CoA C-acyltransferase/oxoacyl-CoA thiolase A (EC 2.3.1.16, SCP2/3-oxoacyl-CoA thiolase) present in peroxisomes from normal liver.

   

3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C48H80N7O20P3S (1199.4391)


3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA is an intermediate in the Bile acid biosynthesis pathway (KEGG). C27-bile acyl-CoAs are converted to their (S)-stereoisomers by the enzyme Alpha-methylacyl-CoA racemase (OMIM 604489). 3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA is an intermediate in the Bile acid biosynthesis pathway (KEGG)

   

3-CHLOROCATECHOL

3-Chloro-1,2-benzenediol

C6H5ClO2 (143.9978)


D004791 - Enzyme Inhibitors

   

Coproporphyrin I

3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

C36H38N4O8 (654.269)


Coproporphyrin I is a porphyrin metabolite arising from heme synthesis. Porphyrins are pigments found in both animal and plant life. Coproporphyrin I is a tetrapyrrole dead-end product from the spontaneous oxidation of the methylene bridges of coproporphynogen, arising from heme synthesis and secreted in feces and urine. Increased levels of coproporphyrins can indicate congenital erythropoietic porphyria or sideroblastic anaemia. Porphyria is a pathological state characterised by abnormalities of porphyrin metabolism and results in the excretion of large quantities of porphyrins in the urine and in extreme sensitivity to light. A large number of factors are capable of increasing porphyrin excretion, owing to different and multiple causes and etiologies: 1) the main site of the chronic hepatic porphyria disease process concentrates on the liver, 2) a functional and morphologic liver injury is almost regularly associated with this chronic porphyria, 3) the toxic form due to occupational and environmental exposure takes mainly a subclinical course. Hepatic factors includes disturbance in coproporphyrinogen metabolism, which results from inhibition of coproporphyrinogen oxidase as well as from the rapid loss from, and diminished utilization of coproporphyrinogen in the hepatocytes, which may also explain why coproporphyrin, its autoxidation product, predominates physiologically in the urine; decreased biliary excretion of coproporphyrin leading to a compensatory urinary excretion, so that the coproporphyrin ring isomer ratio (1:III) becomes a sensitive index for impaired liver function and intrahepatic cholestasis; and disturbed activity of hepatic uroporphyrinogen decarboxylase. In itself, secondary coproporphyrinuria is not associated with porphyria symptoms of a hepatologic-gastroenterologic, neurologic, or dermatologic order, even though coproporphyrinuria can occur with such symptoms. (PMID: 3327428). Coproporhyrin I is a porphyrin metabolite arising from heme synthesis. Porphyrins are pigments found in both animal and plant life.

   

N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole

(2S,5R)-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C14H18N2O4 (278.1267)


N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole is an intermediate in riboflavin metabolism. It is converted from N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole via dephosphorylation by the enzyme phosphohistidine phosphatase 1 (EC 3.1.3.-). Humans do not have all the enzymes needed to synthesize or metabolize riboflavin. However, gut microflora do have the necessary enzymatic machinery to produce and metabolize this vitamin. Riboflavin (or vitamin B2) is an easily absorbed micronutrient with a key role in maintaining health in humans and animals. It is the central component of the cofactors FAD and FMN, and is therefore required by all flavoproteins. Riboflavin is yellow or yellow-orange in color and in addition to being used as a food coloring it is also used to fortify some foods including baby foods, breakfast cereals, pastas, sauces, processed cheese, fruit drinks, vitamin-enriched milk products, some energy drinks, and vitamin supplements. [HMDB] N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole is an intermediate in riboflavin metabolism. It is converted from N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole via dephosphorylation by the enzyme phosphohistidine phosphatase 1 (EC 3.1.3.-). Humans do not have all the enzymes needed to synthesize or metabolize riboflavin. However, gut microflora do have the necessary enzymatic machinery to produce and metabolize this vitamin. Riboflavin (or vitamin B2) is an easily absorbed micronutrient with a key role in maintaining health in humans and animals. It is the central component of the cofactors FAD and FMN, and is therefore required by all flavoproteins. Riboflavin is yellow or yellow-orange in color and in addition to being used as a food coloring it is also used to fortify some foods including baby foods, breakfast cereals, pastas, sauces, processed cheese, fruit drinks, vitamin-enriched milk products, some energy drinks, and vitamin supplements.

   

2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione

C38H56O3 (560.4229)


2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone is involved in the ubiquinone biosynthesis pathway. 2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone is created from 2-Hexaprenyl-6-methoxy-1,4-benzoquinone by ubiquinone biosynthesis methyltransferase [EC:2.1.1.-]. 2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone is then converted to 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone by ubiquinone biosynthesis monooxygenase Coq7 [EC:1.14.13.-]. [HMDB] 2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone is involved in the ubiquinone biosynthesis pathway. 2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone is created from 2-Hexaprenyl-6-methoxy-1,4-benzoquinone by ubiquinone biosynthesis methyltransferase [EC:2.1.1.-]. 2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone is then converted to 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone by ubiquinone biosynthesis monooxygenase Coq7 [EC:1.14.13.-].

   

Delta-12-Prostaglandin J2

(5Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C20H30O4 (334.2144)


Delta-12-Prostaglandin J2 (d12-PGJ2) is the ultimate metabolite of Prostaglandin D2 (PGD2). PGD2 is an unstable molecule and undergoes dehydration to form PGJ2 in aqueous solution, and is then converted to d12-PGJ2, in the presence of serum albumin or plasma. d12-PGJ2 forms a conjugate with the thiol of glutathione (GSH) and GSH suppresses the d12-PGJ2-induced HSP synthesis and subsequent inhibition of cell growth (HSPs are a set of proteins synthesized in response to heat shock or to other environmental stresses). d12-PGJ2 has been shown to stimulate alkaline phosphatase activity and calcification of human osteoblastic cells, the potency of the PGs being comparable to that of 1-a,25-dihydroxy vitamin D. d12-PGJ2 enhances the type-1 collagen synthesis in human osteoblasts during calcification. Thus, d12-PGJ2 modulates osteogenesis through induction of the syntheses of multiple proteins related to mineralization. Considering that PGD2 is a major arachidonate metabolite in bone marrow, d12-PGJ2, may be physiologically involved in the modulation of osteogenesis. d12-PGJ2 induces heme oxygenase, HO-l. Heme oxygenase is a key enzyme in heme catabolism, oxidatively clearing heme to yield biliverdin, iron and carbon monoxide. The biological function of this enzyme is the conversion of potentially toxic heme to bile and the recovery of the iron. Furthermore, carbon monoxide produced on the enzymatic degradation of heme has been suggested to function as a neural messenger. Two isozymes of heme oxygenase, HO-l and HO-2, have been identified. HO-2 is constitutively expressed, while HO-l is drastically induced in response to a variety of stresses, including heavy metals, heat shock and UV irradiation. (PMID: 8777585)Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. delta-12-Prostaglandin J2 (d12-PGJ2) is the ultimate metabolite of Prostaglandin D2 (PGD2). PGD2 is an unstable molecule and undergoes dehydration to form PGJ2 in aqueous solution, and is then converted to d12-PGJ2, in the presence of serum albumin or plasma. d12-PGJ2 forms a conjugate with the thiol of glutathione (GSH) and GSH suppresses the d12-PGJ2-induced HSP synthesis and subsequent inhibition of cell growth (HSPs are a set of proteins synthesized in response to heat shock or to other environmental stresses). d12-PGJ2 has been shown to stimulate alkaline phosphatase activity and calcification of human osteoblastic cells, the potency of the PGs being comparable to that of 1-a,25-dihydroxy vitamin D. d12-PGJ2 enhances the type-1 collagen synthesis in human osteoblasts during calcification. Thus, d12-PGJ2 modulates osteogenesis through induction of the syntheses of multiple proteins related to mineralization. Considering that PGD2 is a major arachidonate metabolite in bone marrow, d12-PGJ2, may be physiologically involved in the modulation of osteogenesis. d12-PGJ2 induces heme oxygenase, HO-l. Heme oxygenase is a key enzyme in heme catabolism, oxidatively clearing heme to yield biliverdin, iron and carbon monoxide. The biological function of this enzyme is the conversion of potentially toxic heme to bile and the recovery of the iron. Furthermore, carbon monoxide produced on the enzymatic degradation of heme has been suggested to function as a neural messenger. Two isozymes of heme oxygenase, HO-l and HO-2, have been identified. HO-2 is constitutively expressed, while HO-l is drastically induced in response to a variety of stresses, including heavy metals, heat shock and UV irradiation. (PMID: 8777585) D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents

   

Propargyl alcohol

2-Propyn-1-ol; Prop-2-yn-1-ol; Prop-2-yne-1-ol; Prop-2-in-1-ol; 1-Hydroxy-2-propyne; 1-Propyn-3-ol; 1-Propyn-3-yl alcohol; 2-Propynol; 2-Propynyl alcohol; 3-Hydroxy-1-propyne; 3-Propynol; Ethynylcarbinol; NA 1986; Propargyl alcohol; Propynyl alcohol

C3H4O (56.0262)


A terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1.

   

Acetyl adenylate

[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] acetate

C12H16N5O8P (389.0736)


Acetyl adenylate is an intermediate in acetyl-CoA synthesis. It is converted from acetate via the enzyme acetyl-CoA synthetase. It is involved in the non-enzymatic acetylation of histones in chromatin (PMID:8619849). In microbes acetyl adenylate also plays a role in the direction of flagellar rotation (PMID:2901103) [HMDB] Acetyl adenylate is an intermediate in acetyl-CoA synthesis. It is converted from acetate via the enzyme acetyl-CoA synthetase. It is involved in the non-enzymatic acetylation of histones in chromatin (PMID:8619849). In microbes acetyl adenylate also plays a role in the direction of flagellar rotation (PMID:2901103).

   

Fluoroacetic acid

Fluoroacetic acid, ammonium salt, 2-(14)C-labeled

C2H3FO2 (78.0117)


D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals

   

Diadenosine triphosphate

{[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

C20H27N10O16P3 (756.0819)


Diadenosine triphosphate (AP3A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n = 3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP3A is a primer for oligoadenylate synthesis catalyzed by interferon-inducible 2-5A synthetase. AP3A is synthesized in cells by tryptophanyl-tRNA synthetase (WRS); cellular level of AP3A significantly increases after interferon treatment. AP3A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. AP3A accumulates in cells in response to various physiological factors. AP3A FHIT (Fragile histidine Triad) is a human tumor suppressor gene. The Fhit protein is believed to inhibit tumor growth by inducing apoptosis through interaction with AP3A. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 9187362, 16401072, 12833632, 11896678). Diadenosine triphosphate (AP3A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n = 3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP3A is a primer for oligoadenylate synthesis catalyzed by interferon-inducible 2-5A synthetase. AP3A is synthesized in cells by tryptophanyl-tRNA synthetase (WRS); cellular level of AP3A significantly increases after interferon treatment. AP3A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. AP3A accumulates in cells in response to various physiological factors.

   

Molybdate

dihydroxydioxomolybdenumbis(ylium)

H2MoO4 (163.9007)


Molybdate is involved in the molybdenum cofactor biosynthesis pathway. Molybdate reacts with molybdopterin-AMP to produce molybdenum cofactor, AMP, and H2O. [HMDB]. Molybdate is found in many foods, some of which are okra, black raspberry, silver linden, and chinese chestnut. Molybdate is involved in the molybdenum cofactor biosynthesis pathway. Molybdate reacts with molybdopterin-AMP to produce molybdenum cofactor, AMP, and H2O.

   

3,6-Anhydrogalactose

3,6-Anhydro-D-galactose

C6H10O5 (162.0528)


   

cis-2,3-Dihydro-2,3-dihydroxybiphenyl

(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol

C12H12O2 (188.0837)


   

Erythronolide B

Erythronolide A, 12-deoxy-

C21H38O7 (402.2617)


   

Flavomycin

Moenomycin complex

C69H107N4O35P (1582.6453)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D001455 - Bambermycins C254 - Anti-Infective Agent > C258 - Antibiotic

   

Azlocillin

(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C20H23N5O6S (461.1369)


Azlocillin is only found in individuals that have used or taken this drug. It is a semisynthetic ampicillin-derived acylureido penicillin.By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, azlocillin inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that azlocillin interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CA - Penicillins with extended spectrum D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

Aztreonam

2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid

C13H17N5O8S2 (435.0519)


Aztreonam is only found in individuals that have used or taken this drug. It is a monocyclic beta-lactam antibiotic originally isolated from Chromobacterium violaceum. It is resistant to beta-lactamases and is used in gram-negative infections, especially of the meninges, bladder, and kidneys. It may cause a superinfection with gram-positive organisms. [PubChem]The bactericidal action of aztreonam results from the inhibition of bacterial cell wall synthesis due to a high affinity of aztreonam for penicillin binding protein 3 (PBP3). By binding to PBP3, aztreonam inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins. It is possible that aztreonam interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DF - Monobactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

Ceftizoxime

(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H13N5O5S2 (383.0358)


A semisynthetic cephalosporin antibiotic which can be administered intravenously or by suppository. The drug is highly resistant to a broad spectrum of beta-lactamases and is active against a wide range of both aerobic and anaerobic gram-positive and gram-negative organisms. It has few side effects and is reported to be safe and effective in aged patients and in patients with hematologic disorders. [PubChem] J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

Clorazepate

7-Chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid

C16H11ClN2O3 (314.0458)


Clorazepate is only found in individuals that have used or taken this drug. It is a water-soluble benzodiazepine derivative effective in the treatment of anxiety. It has also muscle relaxant and anticonvulsant actions. [PubChem]Benzodiazepines bind nonspecifically to benzodiazepine receptors BNZ1, which mediates sleep, and BNZ2, which affects affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABAA) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell. D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

   

OCTAMETHYLTRISILOXANE

OCTAMETHYLTRISILOXANE

C8H24O2Si3 (236.1084)


P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides D001697 - Biomedical and Dental Materials

   

Nitroferricyanide

Nitroprusside; Pentacyanidonitrosylferrate(2-)

C5FeN6O-2 (215.9483)


D006401 - Hematologic Agents > D006397 - Hematinics > D005290 - Ferric Compounds D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

   

Diacetylmonoxime

3-hydroxyiminobutan-2-one

C4H7NO2 (101.0477)


D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002801 - Cholinesterase Reactivators D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D002863 - Chromogenic Compounds D004793 - Enzyme Reactivators D004791 - Enzyme Inhibitors D004396 - Coloring Agents

   

Pancuronium

Pancuronium

C35H60N2O4+2 (572.4553)


D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents M - Musculo-skeletal system > M03 - Muscle relaxants > M03A - Muscle relaxants, peripherally acting agents D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant

   

Phenindione

2-phenyl-2,3-dihydro-1H-indene-1,3-dione

C15H10O2 (222.0681)


Phenindione is only found in individuals that have used or taken this drug. It is an indandione that has been used as an anticoagulant. Phenindione has actions similar to warfarin, but it is now rarely employed because of its higher incidence of severe adverse effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p234)Phenindione inhibits vitamin K reductase, resulting in depletion of the reduced form of vitamin K (vitamin KH2). As vitamin K is a cofactor for the carboxylation of glutamate residues on the N-terminal regions of vitamin K-dependent proteins, this limits the gamma-carboxylation and subsequent activation of the vitamin K-dependent coagulant proteins. The synthesis of vitamin K-dependent coagulation factors II, VII, IX, and X and anticoagulant proteins C and S is inhibited. Depression of three of the four vitamin K-dependent coagulation factors (factors II, VII, and X) results in decreased prothrombin levels and a decrease in the amount of thrombin generated and bound to fibrin. This reduces the thrombogenicity of clots. B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AA - Vitamin k antagonists C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants

   

dimethisterone

Dimethisterone; Dimethisterone anhydrous

C23H32O2 (340.2402)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents

   

24,25-Dihydroxyvitamin D

(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

C27H44O3 (416.329)


24,25-Dihydroxyvitamin D (24R,25(OH)2D3) circulates in blood at concentrations about 1000 times higher than 1alpha,25(OH)2D3. 24-Hydroxylase is present in the proximal convoluted tubule cells of the kidney and in virtual all target cells of 1alpha,25(OH)2D3. Interestingly, 1alpha,25(OH)2D3 is a very strong inducer of 24-hydroxylase activity and 24R,25(OH)2D3 formation. Also parathyroid hormone (PTH) regulates 24-hydroxylase activity but in a tissue specific manner, i.e. inhibitory in the kidney while a synergistic effect together with 1alpha,25(OH)2D3 is observed in osteoblasts. Generally, 24-hydroxylation has been considered the first step in the degradation pathway of 1alpha,25(OH)2D3 and 25-(OH)D3. However, through the past decades data have accumulated that 24R,25(OH)2D3 is not merely a degradation product but has effects on its own. Classic studies have demonstrated the significance of 24R,25(OH)2D3 for normal chicken egg hatchability and calcium and phosphorus homeostasis. More recently it became apparent that 24R,25(OH)2D3 also has distinct effects on cartilage in particular the resting zone cells. 24R,25(OH)2D3 stimulates osteocalcin synthesis in human osteoblasts. 24R,25(OH)2D3 plays a role in bone metabolism but that it acts in concert with 1alpha,25(OH)2D3 to obtain an optimal effect. (PMID: 11179746). D018977 - Micronutrients > D014815 - Vitamins > D004100 - Dihydroxycholecalciferols D018977 - Micronutrients > D014815 - Vitamins > D006887 - Hydroxycholecalciferols D000077264 - Calcium-Regulating Hormones and Agents D050071 - Bone Density Conservation Agents

   

Moricizine

[10-(3-Morpholin-4-yl-propionyl)-10H-phenothiazin-2-yl]-carbamic acid ethyl ester

C22H25N3O4S (427.1566)


Moricizine is only found in individuals that have used or taken this drug. It is an antiarrhythmia agent used primarily for ventricular rhythm disturbances. [PubChem]Moricizine works by inhibiting the rapid inward sodium current across myocardial cell membranes. D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

   

Terconazole

1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-(propan-2-yl)piperazine

C26H31Cl2N5O3 (531.1804)


Terconazole is only found in individuals that have used or taken this drug. It is an anti-fungal medication, primarily used to treat vaginal fungal infections. [Wikipedia]Terconazole may exert its antifungal activity by disrupting normal fungal cell membrane permeability. Terconazole and other triazole antifungal agents inhibit cytochrome P450 14-alpha-demethylase in susceptible fungi, which leads to the accumulation of lanosterol and other methylated sterols and a decrease in ergosterol concentration. Depletion of ergosterol in the membrane disrupts the structure and function of the fungal cell leading to a decrease or inhibition of fungal growth. G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AG - Triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents

   

cefuroxime axetil

cefuroxime axetil

C20H22N4O10S (510.1057)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

Dimethyldisulfide

(Methyldisulfanyl)methane

C2H6S2 (93.9911)


Dimethyldisulfide is a volatile organic compound. Methyl disulfide is occasionally found as a volatile component of normal human breath and biofluids. Dimethyldisulfide is one of the representative volatile components found in oral malodor. Dimethyldisulfide concentrations in breath is a practical noninvasive way to assess recent exposure to sulfur compounds in sulfate pulp mills, and therefore it should be applicable to workplaces contaminated. (PMID: 5556886, 14691119, 11236158, 8481097). Isolated from garlic oil (Allium sativum), also in onion (Allium cepa), ramsons (Allium ursinum), morello cherry, melon, pineapple, strawberry, wheat bread, cocoa, roasted barley, roasted filberts, roasted peanuts, crispbread, American potato chips, soybean and other foodstuffs. Flavouring ingredient.

   

Pentadecane

CH3-[CH2]13-CH3

C15H32 (212.2504)


Pentadecane, also known as ch3-[ch2]13-ch3, is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, pentadecane is considered to be a hydrocarbon lipid molecule. Pentadecane is an alkane and waxy tasting compound and can be found in a number of food items such as dill, papaya, yellow bell pepper, and pepper (c. annuum), which makes pentadecane a potential biomarker for the consumption of these food products. Pentadecane can be found primarily in saliva. Pentadecane is a non-carcinogenic (not listed by IARC) potentially toxic compound. Pentadecane is an alkane hydrocarbon with the chemical formula C15H32 . Pentadecane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2

   

Glaucarubolone

Glaucarubolone

C20H26O8 (394.1628)


   

Senegin II

(2S,3R,4S,6aR,6bR,8aS,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C70H104O32 (1456.651)


A triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity.

   

Ophiobolin A

(+)-Ophiobolin A

C25H36O4 (400.2613)


   

beta-Cubebene

(3AS-(3aalpha,3bbata,4beta,7alpha,7as*))-octahydro-7-methyl-3-methylene-4-(1-methylethyl)-1Hcyclopenta(1,3)cyclopropa(1,2)benzene

C15H24 (204.1878)


Beta-cubebene, also known as (-)-B-cubebene, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Beta-cubebene is a citrus and fruity tasting compound and can be found in a number of food items such as sweet basil, roman camomile, pot marjoram, and sweet bay, which makes beta-cubebene a potential biomarker for the consumption of these food products. Beta-cubebene can be found primarily in saliva. Piper cubeba, cubeb or tailed pepper is a plant in genus Piper, cultivated for its fruit and essential oil. It is mostly grown in Java and Sumatra, hence sometimes called Java pepper. The fruits are gathered before they are ripe, and carefully dried. Commercial cubebs consist of the dried berries, similar in appearance to black pepper, but with stalks attached – the "tails" in "tailed pepper". The dried pericarp is wrinkled, and its color ranges from grayish brown to black. The seed is hard, white and oily. The odor of cubebs is described as agreeable and aromatic and the taste as pungent, acrid, slightly bitter and persistent. It has been described as tasting like allspice, or like a cross between allspice and black pepper . beta-Cubebene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

   

1-Phenylethanol

(1)-alpha-Methylbenzyl alcohol

C8H10O (122.0732)


1-Phenylethanol is a flavouring agent. It is found in many foods, some of which are onion-family vegetables, herbs and spices, nuts, and fruits. (±)-1-Phenylethanol is a flavouring agent

   

Perlolyrine

5-(9H-pyrido[3,4-b]indol-1-yl)-2-Furanmethanol, 9ci

C16H12N2O2 (264.0899)


Alkaloid from Korean ginseng and Japanese soy sauce. Perlolyrine is found in saffron, soy bean, and herbs and spices. Perlolyrine is found in herbs and spices. Perlolyrine is an alkaloid from Korean ginseng and Japanese soy sauc

   

Hypolaetin

2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one

C15H10O7 (302.0427)


A pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8.

   

Lunularic acid

Benzoic acid, 2-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-

C15H14O4 (258.0892)


D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates

   

(+)-galbacin

(+)-galbacin

C20H20O5 (340.1311)


   

Caulophylline

(-)-N-methylcytisine

C12H16N2O (204.1263)


N-Methylcytisine (Caulophylline), a tricyclic quinolizidine alkaloid, exerts hypoglycaemic, analgesic and anti-inflammatory activities. N-methylcytisine is a selective ligand of nicotinic receptors of acetylcholine in the central nervous system and has a high affinity (Kd = 50 nM) to nicotinic acetylcholine receptors (nAChR) from squid optical ganglia[1][2]. N-Methylcytisine (Caulophylline), a tricyclic quinolizidine alkaloid, exerts hypoglycaemic, analgesic and anti-inflammatory activities. N-methylcytisine is a selective ligand of nicotinic receptors of acetylcholine in the central nervous system and has a high affinity (Kd = 50 nM) to nicotinic acetylcholine receptors (nAChR) from squid optical ganglia[1][2]. N-Methylcytisine (Caulophylline), a tricyclic quinolizidine alkaloid, exerts hypoglycaemic, analgesic and anti-inflammatory activities. N-methylcytisine is a selective ligand of nicotinic receptors of acetylcholine in the central nervous system and has a high affinity (Kd = 50 nM) to nicotinic acetylcholine receptors (nAChR) from squid optical ganglia[1][2].

   

methibenzuron

Pesticide2_Methabenzthiazuron_C10H11N3OS_1-(1,3-Benzothiazol-2-yl)-1,3-dimethylurea

C10H11N3OS (221.0623)


CONFIDENCE standard compound; INTERNAL_ID 465; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8644; ORIGINAL_PRECURSOR_SCAN_NO 8642 CONFIDENCE standard compound; INTERNAL_ID 465; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8645; ORIGINAL_PRECURSOR_SCAN_NO 8643 CONFIDENCE standard compound; INTERNAL_ID 465; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8589; ORIGINAL_PRECURSOR_SCAN_NO 8584 CONFIDENCE standard compound; INTERNAL_ID 465; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8593; ORIGINAL_PRECURSOR_SCAN_NO 8591 CONFIDENCE standard compound; INTERNAL_ID 465; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8647; ORIGINAL_PRECURSOR_SCAN_NO 8645 CONFIDENCE standard compound; INTERNAL_ID 465; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8557; ORIGINAL_PRECURSOR_SCAN_NO 8555

   

Isofenphos

2-[[Ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoic acid 1-methylethyl ester

C15H24NO4PS (345.1164)


Isofenphos is an Agricultural insecticide with contact and stomach actio C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

4-Hydroxybutyryl-CoA

4-Hydroxybutanoyl-CoA

C25H42N7O18P3S (853.152)


An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid.

   

N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulphonic acid

C19H41NO3S (363.2807)


   

Dexniguldipine

3-((4,4-Diphenyl-1-piperidinyl)propyl)-5-methyl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate hydrochloride

C36H39N3O6 (609.2839)


D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators D000970 - Antineoplastic Agents

   

cefsulodin

CHEMBL4302942

C22H20N4O8S2 (532.0723)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams A pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D07653

   

8-Azaadenosine

8-Azaadenosine

C9H12N6O4 (268.092)


   

SN-38 carboxylate form

SN-38 carboxylate form

C22H21N2O6- (409.14)


   

Phenanthrene-9,10-oxide

(9R,10S)-9,10-epoxy-9,10-dihydrophenanthrene

C14H10O (194.0732)


   

N-Methylformamide

N-Monomethylformamide

C2H5NO (59.0371)


N-Methylformamide (NMF) is one of the two major urinary biomarkers of exposure to N,N-Dimethylformamide (DMF), a compound widely used in industries because of its extensive miscibility with water and solvents. Metabolism of NMF results in the formation of N-methylcarbamoyl adducts at the N-terminal valine and lysine in blood protein globin. (PMID: 17254560, 17254560, 16289959) [HMDB] N-Methylformamide (NMF) is one of the two major urinary biomarkers of exposure to N,N-Dimethylformamide (DMF), a compound widely used in industries because of its extensive miscibility with water and solvents. Metabolism of NMF results in the formation of N-methylcarbamoyl adducts at the N-terminal valine and lysine in blood protein globin. (PMID: 17254560, 17254560, 16289959). C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer C274 - Antineoplastic Agent > C798 - Radiosensitizing Agent D011838 - Radiation-Sensitizing Agents D000970 - Antineoplastic Agents

   

Pifithrin-Beta

2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole

C16H16N2S (268.1034)


   

Clindamycin phosphate

[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate

C18H34ClN2O8PS (504.1462)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D055231 - Lincosamides C784 - Protein Synthesis Inhibitor > C82922 - Lincosamide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic Same as: D01073

   

Diprenorphine

Diprenorphine

C26H35NO4 (425.2566)


D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists C78272 - Agent Affecting Nervous System > C681 - Opiate Antagonist Same as: D07863

   

stigmatellin

Stigmatellin A

C30H42O7 (514.293)


A member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents

   

Cyclohexyl acetate

Cyclohexyl ester OF acetic acid

C8H14O2 (142.0994)


Cyclohexyl acetate, also known as adronal acetate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Cyclohexyl acetate is a sweet, ethereal, and fruity tasting compound. Cyclohexyl acetate has been detected, but not quantified, in several different foods, such as brassicas, onion-family vegetables, pulses, and soy beans. Cyclohexyl acetate is a flavouring agent. It is found in many foods, some of which are pulses, soy bean, brassicas, and onion-family vegetables.

   

Magnesium carbonate

Carbonic acid, magnesium salt (1:1), hydrate

CMgO3 (83.9698)


pH-control agent; drying agent; buffer and anticaking agent Magnesium carbonate, MgCO3, is a white solid that occurs in nature as a mineral. Several hydrated and basic forms of magnesium carbonate also exist as minerals. In addition, MgCO3 has a variety of uses. A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AD - Osmotically acting laxatives A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02A - Antacids > A02AA - Magnesium compounds C78275 - Agent Affecting Blood or Body Fluid > C29730 - Electrolyte Replacement Agent pH-control agent; drying agent; buffer and anticaking agent D016877 - Oxidants > D057886 - Bleaching Agents D009676 - Noxae > D016877 - Oxidants D058427 - Hygroscopic Agents

   

Potassium sulfate (K2SO4)

Potassium sulphuric acid (K2SO4)

K2SO4 (173.8791)


Flavouring agent and enhancer Same as: D01726

   

aspoxicillin

aspoxicillin

C21H27N5O7S (493.1631)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CA - Penicillins with extended spectrum D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D07469

   

Cephaloglycin

(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N3O6S (405.0995)


Cephaloglycin is only found in individuals that have used or taken this drug. It is a cephalorsporin antibiotic.The bactericidal activity of cephaloglycin results from the inhibition of cell wall synthesis via affinity for penicillin-binding proteins (PBPs). D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D01949

   

sits

4-Acetamido-4-isothiocyanostilbene-2,2-disulphonic acid

C17H14N2O7S3 (453.9963)


   

IAA-94

(S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid

C17H18Cl2O4 (356.0582)


D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics

   

LY382884

(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-decahydroisoquinoline-3-carboxylic acid

C18H23NO4 (317.1627)


   

FA 11:1

((1S,2R)-2-Hexylcycloprop-1-yl)acetic acid

C11H20O2 (184.1463)


An undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use C254 - Anti-Infective Agent > C514 - Antifungal Agent Same as: D02159 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal. 10-Undecenoic acid is used as a starting agent in the synthesis of Pheromone (11Z)-hexadecenal.

   

1-EBIO

1-Ethyl-1,3-dihydro-2H-benzimidazol-2-one

C9H10N2O (162.0793)


D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

   

palmitoyllipid A

Diphosphoryl heptaacyl lipid A

C110H208N2O26P2 (2035.449)


A member of the class of lipid As that is lipid A in which the free OH group on the N-hydroxytetradecanoyl group is carrying a palimitoyl group.

   

Hydroxychlor

alpha,alpha-Bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane

C14H11Cl3O2 (315.9825)


   

Cyclopropanamine

Cyclopropanamine

C3H7N (57.0578)


A primary aliphatic amine that consists of cyclopropane bearing a single amino substituent.

   

Dimethylstilbestrol

(E)-4,4-(1,2-Dimethyl-1,2-ethenediyl)bisphenol

C16H16O2 (240.115)


   

Norethynodrel

Norethynodrel

C20H26O2 (298.1933)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents Same as: D05207

   

2,3,4,5,6-Pentachlorobiphenyl

1,2,3,4,5-pentachloro-6-phenylbenzene

C12H5Cl5 (323.8834)


   

2-Hydroxydibenzofuran

2-Hydroxydibenzofuran

C12H8O2 (184.0524)


   

Benzo[e]pyrene

pentacyclo[10.6.2.0^{2,7}.0^{8,20}.0^{15,19}]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene

C20H12 (252.0939)


   

Indenestrol B

(S)-Indenestrol B

C18H18O2 (266.1307)


   

Tetrahydrodeoxycortisol

1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one

C21H34O4 (350.2457)


Tetrahydrodeoxycortisol (THS) is a mineralocorticoid, the main urinary metabolite of 11-deoxycortisol. THS excretion is significantly associated with tetrahydroaldosterone excretion, total androgen excretion, and cortisol metabolites. Aldosterone synthesis is highly heritable and is affected by genotype at CYP11B1. Variation in the region of chromosome 8 including the genes steroid 11-hydroxylase (CYP11B1) and aldosterone synthase (CYP11B2) influences mineralocorticoid and glucocorticoid metabolism; differences in 11-hydroxylation efficiency can have downstream effects on mineralocorticoid synthesis. Such effects may be of relevance to the development of low-renin essential hypertension. Genotype differences in CYP11B1 explains approx. 5\\% of the variance in urinary THS excretion in the population. Excretion of THS is heritable (19.4\\%) and the T-allele of the −344 C/T polymorphism of CYP11B2 is more strongly assocd. with higher THS levels than the C-allele. (PMID: 16984984, 15522937, 15272911) [HMDB] Tetrahydrodeoxycortisol (THS) is a mineralocorticoid, the main urinary metabolite of 11-deoxycortisol. THS excretion is significantly associated with tetrahydroaldosterone excretion, total androgen excretion, and cortisol metabolites. Aldosterone synthesis is highly heritable and is affected by genotype at CYP11B1. Variation in the region of chromosome 8 including the genes steroid 11-beta-hydroxylase (CYP11B1) and aldosterone synthase (CYP11B2) influences mineralocorticoid and glucocorticoid metabolism; differences in 11-hydroxylation efficiency can have downstream effects on mineralocorticoid synthesis. Such effects may be of relevance to the development of low-renin essential hypertension. Genotype differences in CYP11B1 explains approximately 5\\% of the variance in urinary THS excretion in the population. Excretion of THS is heritable (19.4\\%) and the T-allele of the -344 C/T polymorphism of CYP11B2 is more strongly associated with higher THS levels than the C-allele. (PMID: 16984984, 15522937, 15272911). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

Diethyl sulfate

Diethyl sulfate, tin salt

C4H10O4S (154.03)


D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens

   

1-[(4-Amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

1-((4-Amino-3-methylphenyl)methyl)-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo(4,5C)pyridine-6-carboxylic acid

C29H28N4O3 (480.2161)


   

7-Glutarylaminocephalosporanate

3-[(acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H18N2O8S (386.0784)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

   

Complestatin

Chloropeptin II

C61H45Cl6N7O15 (1325.1105)


A heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C6 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity.

   

Cis-stilbene oxide

Oxirane, 2,3-diphenyl-,(2R,3S)-rel-

C14H12O (196.0888)


Cis-stilbene oxide is part of the Bile secretion pathway. It is a substrate for: Epoxide hydrolase 1.

   

Cervonyl coenzyme A

(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-CoA;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-coenzyme A;(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme A;4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA;4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-coenzyme A;CoA(22:6(4Z,7Z,10Z,13Z,16Z,19Z));DHA-CoA

C43H66N7O17P3S (1077.3449)


This compound belongs to the family of Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.

   

alpha-Hydroxytamoxifen

(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol

C26H29NO2 (387.2198)


alpha-Hydroxytamoxifen is a metabolite of tamoxifen. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting. (Wikipedia)

   

N-Didesmethyl-tamoxifen

2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethan-1-amine

C24H25NO (343.1936)


N-Didesmethyl-tamoxifen is a metabolite of tamoxifen. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting. (Wikipedia)

   

DG(14:0/14:0/0:0)

(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

C31H60O5 (512.4441)


DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. DG(14:0/14:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(14:0/14:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

   

Spergualin

Spergualin

C17H37N7O4 (403.2907)


D000970 - Antineoplastic Agents

   

Aplysiatoxin

(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

C32H47BrO10 (670.2352)


The parent member of the class of aplysiatoxins. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. D009676 - Noxae > D011042 - Poisons > D008235 - Lyngbya Toxins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins

   

Anabaseine

3-(3,4,5,6-tetrahydropyridin-2-yl)pyridine

C10H12N2 (160.1)


D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals Anabaseine is a non-selective nicotinic agonist. Anabaseine stimulates all AChRs, preferentially stimulates skeletal muscle and brain α7 subtypes[1][2]. Anabaseine is also a weak partial agonist at α4β2 nAChRs[3].

   

Chavicol

laquo gammaraquo -(P-Hydroxyphenyl)-alpha -propylene

C9H10O (134.0732)


Chavicol is found in allspice. Chavicol is found in many essential oils, e.g. anise and Gardenia. Chavicol is used in perfumery and flavours. Found in many essential oils, e.g. anise and Gardenia. It is used in perfumery and flavours.

   

carthamidin

4,5,7,8-TETRAHYDROXYFLAVANONE

C15H12O6 (288.0634)


   
   

Lividomycin

LIVIDOMYCIN A SULFATE SALT

C29H55N5O18 (761.3542)


C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic

   
   

Citreorosein

1,3,8-trihydroxy-6-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

C15H10O6 (286.0477)


Citreorosein is found in green vegetables. Citreorosein is found in roots of Polygonum cuspidatum (Japanese knotweed Found in roots of Polygonum cuspidatum (Japanese knotweed)

   

Dimaprit

[3-(carbamimidoylsulfanyl)propyl]dimethylamine

C6H15N3S (161.0987)


D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists

   

DL-Glutamine

DL-Glutamine

C5H10N2O3 (146.0691)


DL-Glutamine is used for biochemical research and drug synthesis.

   

1,2-Dihydronaphthalene-1,2-diol

1,2-Dihydroxy-1,2-dihydronaphthalene, (trans)-(+-)-isomer

C10H10O2 (162.0681)


This compound belongs to the family of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

   

D-Histidine

2-amino-3-(1H-imidazol-5-yl)propanoic acid

C6H9N3O2 (155.0695)


   

DL-Homocysteine

2-Amino-4-mercaptobutyric acid

C4H9NO2S (135.0354)


DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain. DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain.

   

endrin

2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aalpha,2beta,2abeta,3alpha,6alpha,6abeta,7beta,7aalpha)-

C12H8Cl6O (377.8706)


D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

hexestrol

4,4-(1,2-Diethylethylene)Diphenol

C18H22O2 (270.162)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens D000970 - Antineoplastic Agents CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4806; ORIGINAL_PRECURSOR_SCAN_NO 4804 C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4817; ORIGINAL_PRECURSOR_SCAN_NO 4815 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4774; ORIGINAL_PRECURSOR_SCAN_NO 4772 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4796; ORIGINAL_PRECURSOR_SCAN_NO 4794 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4834; ORIGINAL_PRECURSOR_SCAN_NO 4832 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4799; ORIGINAL_PRECURSOR_SCAN_NO 4795 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8887; ORIGINAL_PRECURSOR_SCAN_NO 8882 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8903; ORIGINAL_PRECURSOR_SCAN_NO 8901 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8923; ORIGINAL_PRECURSOR_SCAN_NO 8921 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8953; ORIGINAL_PRECURSOR_SCAN_NO 8951 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8970; ORIGINAL_PRECURSOR_SCAN_NO 8969 CONFIDENCE standard compound; INTERNAL_ID 826; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8944; ORIGINAL_PRECURSOR_SCAN_NO 8942

   

Thermopsine

(-)-Thermopsine

C15H20N2O (244.1576)


relative retention time with respect to 9-anthracene Carboxylic Acid is 0.155 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.144 Thermopsine is a quinolizidine alkaloid isolated from the fruits and pods and stem bark of Sophora velutina subsp. Thermopsine has antibacterial activity[1].

   

Gelsemine

Spiro[3,5,8-ethanylylidene-1H-pyrano[3,4-c]pyridine-10,3-[3H]indol]-2(1H)-one, 5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methyl-, [3R-(3.alpha.,4a.beta.,5.alpha.,8.alpha.,8a.beta.,9S*,10S*)]-

C20H22N2O2 (322.1681)


Gelsemin is an indole alkaloid. Gelsemine is a natural product found in Gelsemium sempervirens and Gelsemium elegans with data available. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects.

   

L-Cysteinesulfinic acid

2-amino-3-sulfinopropanoic acid

C3H7NO4S (153.0096)


L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

   

Methaqualone

2-methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one

C16H14N2O (250.1106)


Methaqualone, also known as optimil or ortonal, belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Methaqualone is a drug which is used for the treatment of insomnia, and as a sedative and muscle relaxant. Methaqualone exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic

   

4-Methylpentanal

Isocaproaldehyde: 4-methyl-pentanal

C6H12O (100.0888)


4-Methylpentanal is an intermediate in the metabolism of C21-Steroid hormone. It is a substrate for Cytochrome P450 11A1 (mitochondrial). [HMDB] 4-Methylpentanal is an intermediate in the metabolism of C21-Steroid hormone. It is a substrate for Cytochrome P450 11A1 (mitochondrial).

   

Indoleacrylic acid

(2E)-3-(1H-indol-3-yl)prop-2-enoic acid

C11H9NO2 (187.0633)


Indoleacrylic acid (CAS: 1204-06-4), also known as indoleacrylate, IA, and IAcrA, is a member of the class of compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoleacrylic acid is practically insoluble (in water) and a weak acidic compound (based on its pKa). Within the cell, indoleacrylic acid is primarily located in the membrane (predicted from logP). Indoleacrylic acid is best known as a plant growth hormone (a natural auxin), whereas its biological role in animals is still unknown. A two-stage production of this compound is likely: intestinal microorganisms catabolize tryptophan to indole derivatives which are then absorbed and converted into indoleacrylic acid and its glycine conjugate, indolylacryloylglycine (IAcrGly). Indolylacryloylglycine excretion in urine is especially pronounced in some myopathies, namely in boys with Duchenne muscular dystrophy (PMID: 10707769). It has been recently found that indoleacrylic acid promotes intestinal epithelial barrier function and mitigates inflammatory responses. Stimulating indoleacrylic acid production could promote anti-inflammatory responses and have therapeutic benefits (PMID: 28704649). Urinary Indole-3-acrylate is produced by Clostridium sporogenes (PMID: 29168502). Indoleacrylic acid is also a metabolite of Peptostreptococcus (PMID: 28704649, 29168502). trans-3-Indoleacrylic acid is an endogenous metabolite.

   

2,3-Butanedione monoxime

Potassium 2,3-butanedione monoximate

C4H7NO2 (101.0477)


   

3,17-Dihydroxypregn-5-en-20-one

1-{5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}ethan-1-one

C21H32O3 (332.2351)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 17a-Hydroxypregnenolone is a pregnane steroid. 17a-Hydroxypregnenolone is a prohormone in the formation of dehydroepiandrosterone (DHEA).

   

2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid

2-{5-fluoro-1-[(4-methanesulfinylphenyl)methylidene]-2-methyl-1H-inden-3-yl}acetic acid

C20H17FO3S (356.0882)


   

(3R)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C19H32O (276.2453)


   

4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid

N-{4-[2-(4-isothiocyanato-2-sulphophenyl)ethenyl]-3-sulphophenyl}ethanimidic acid

C17H14N2O7S3 (453.9963)


   

4-Hydroxystilbene

4-(2-phenylethenyl)phenol

C14H12O (196.0888)


   

AP3A-lyophilized

bis[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

C20H27N10O16P3 (756.0819)


   

cefuroxime axetil

1-{3-[(carbamoyloxy)methyl]-7-[2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy}ethyl acetate

C20H22N4O10S (510.1057)


   

Ppack

N-[1-Chloro-2-oxo-6-[(aminoiminomethyl)amino]hexane-3-yl]-1-(1-oxo-2-amino-3-phenylpropyl)pyrrolidine-2-carboxamide

C21H31ClN6O3 (450.2146)


   

Gabexate

ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate

C16H23N3O4 (321.1688)


D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015842 - Serine Proteinase Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants C471 - Enzyme Inhibitor > C783 - Protease Inhibitor

   

Gelsemin

2-ethenyl-4-methyl-1,2-dihydro-9-oxa-4-azaspiro[indole-3,7-tetracyclo[6.3.1.0²,⁶.0⁵,¹¹]dodecane]-2-one

C20H22N2O2 (322.1681)


Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects.

   

Methyl red

2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid

C15H15N3O2 (269.1164)


D004396 - Coloring Agents

   

Stilbene oxide

Oxirane, 2,3-diphenyl-,(2R,3S)-rel-

C14H12O (196.0888)


   

Vanoxerine

1-(2 (Bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)piperazine dihydrochloride

C28H32F2N2O (450.2483)


D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators

   

6-Hydroxydaidzein

6,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI

C15H10O5 (270.0528)


4,6,7-trihydroxyisoflavone is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6. It has a role as a metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent, an antimutagen and an EC 1.14.18.1 (tyrosinase) inhibitor. It is functionally related to a daidzein. 6,7,4-Trihydroxyisoflavone is a natural product found in Capsicum annuum with data available. 6-Hydroxydaidzein is found in pulses. 6-Hydroxydaidzein is isolated from fermented soybeans (Glycine max Isolated from fermented soybeans (Glycine max). 6-Hydroxydaidzein is found in soy bean and pulses. A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6.

   

Apigenin 7,4'-dimethyl ether

4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-

C17H14O5 (298.0841)


Apigenin 7,4-dimethyl ether, also known as apigenin dimethylether or 4,7-dimethylapigenin, belongs to the class of organic compounds known as 7-O-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, apigenin 7,4-dimethyl ether is considered to be a flavonoid lipid molecule. Apigenin 7,4-dimethyl ether is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, apigenin 7,4-dimethyl ether has been detected, but not quantified in, common sages and sweet basils. This could make apigenin 7,4-dimethyl ether a potential biomarker for the consumption of these foods. BioTransformer predicts that apigenin 7,4-dimethyl ether is a product of 4,5,7-trimethoxyflavone metabolism via an O-dealkylation reaction and catalyzed by CYP2C9 and CYP2C19 enzymes (PMID: 30612223). 4-methylgenkwanin, also known as apigenin dimethylether or 4,7-dimethylapigenin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 4-methylgenkwanin is considered to be a flavonoid lipid molecule. 4-methylgenkwanin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-methylgenkwanin can be found in common sage and sweet basil, which makes 4-methylgenkwanin a potential biomarker for the consumption of these food products. Apigenin 7,4-dimethyl ether is a dimethoxyflavone that is the 7,4-dimethyl ether derivative of apigenin. It has a role as a plant metabolite. It is a dimethoxyflavone and a monohydroxyflavone. It is functionally related to an apigenin. Apigenin 7,4-dimethyl ether is a natural product found in Teucrium polium, Calea jamaicensis, and other organisms with data available. A dimethoxyflavone that is the 7,4-dimethyl ether derivative of apigenin. The compound 7,4'-Di-O-methylapigenin may be partly responsible for the reported antifungal activity of C. zeyheri, and may serve as a potential source of lead compounds that can be developed as antifungal phytomedicines.And it also showed inhibition of the drug efflux pumps (with IC50 = 51.64 μg/ml). IC50:51.64 μg/ml(Candida albicans drug efflux pumps)[2] In vitro: The isolated 7,4'-Di-O-methylapigenin was further investigated for its inhibitory activity on ABC drug efflux pumps in C. albicans by monitoring an increase in ciprofloxacin, assessing the level of its accumulation, in response to reserpine. There was a higher accumulation of ciprofloxacin in Candida cells in the presence of 7,4'-Di-O-methylapigenin than with reserpine. The compound 7,4'-Di-O-methylapigenine demonstrated the activity in a dose-dependent manner with IC50 value of 51.64 μg/ml. These results support those obtained from synergism assays where by the underlying synergistic antifungal mechanisms could be due to blockage of ABC efflux pumps and increasing the susceptibility of Candida to miconazole.[2] In vivo: In searching for natural products as potential anti-inflammatory agents, 7,4'-Di-O-methylapigenin wasn't evaluated in vivo for its ability to inhibit acute inflammation.[1] The compound 7,4'-Di-O-methylapigenin may be partly responsible for the reported antifungal activity of C. zeyheri, and may serve as a potential source of lead compounds that can be developed as antifungal phytomedicines.And it also showed inhibition of the drug efflux pumps (with IC50 = 51.64 μg/ml). IC50:51.64 μg/ml(Candida albicans drug efflux pumps)[2] In vitro: The isolated 7,4'-Di-O-methylapigenin was further investigated for its inhibitory activity on ABC drug efflux pumps in C. albicans by monitoring an increase in ciprofloxacin, assessing the level of its accumulation, in response to reserpine. There was a higher accumulation of ciprofloxacin in Candida cells in the presence of 7,4'-Di-O-methylapigenin than with reserpine. The compound 7,4'-Di-O-methylapigenine demonstrated the activity in a dose-dependent manner with IC50 value of 51.64 μg/ml. These results support those obtained from synergism assays where by the underlying synergistic antifungal mechanisms could be due to blockage of ABC efflux pumps and increasing the susceptibility of Candida to miconazole.[2] In vivo: In searching for natural products as potential anti-inflammatory agents, 7,4'-Di-O-methylapigenin wasn't evaluated in vivo for its ability to inhibit acute inflammation.[1]

   

3-Indoleacrylic acid

Indole-3-acrylic acid

C11H9NO2 (187.0633)


trans-3-Indoleacrylic acid is an endogenous metabolite.

   

Isosakuranetin

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (2S)-

C16H14O5 (286.0841)


4-methoxy-5,7-dihydroxyflavanone is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4 (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4-methoxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. Isosakuranetin is a natural product found in Ageratina altissima, Chromolaena odorata, and other organisms with data available. A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4 (the 2S stereoisomer). Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia. Isosakuranetin is a flavanone flavonoid which can be found in the fruit of Citrus bergamia.

   

Irisflorentin

8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-

C20H18O8 (386.1002)


Irisflorentin, a naturally occurring isoflavone, is an abundant active constituent in Belamcanda chinensis. Irisflorentin markedly reduces the transcriptional and translational levels of inducible nitric oxide synthase (iNOS) as well as the production of NO. Anti-inflammatory activity[1]. Irisflorentin, a naturally occurring isoflavone, is an abundant active constituent in Belamcanda chinensis. Irisflorentin markedly reduces the transcriptional and translational levels of inducible nitric oxide synthase (iNOS) as well as the production of NO. Anti-inflammatory activity[1].

   

S-Methylglutathione

S-Methylglutathione

C11H19N3O6S (321.0995)


S-Methylglutathione is an S-substitued?glutathione and a stronger nucleophile than GSH[1]. S-Methylglutathione has inhibitory effect on glyoxalase 1[2].

   

Isoflavanone

Isoflavanone

C15H12O2 (224.0837)


Isoflavone in which the double bond between positions 2 and 3 has been reduced to a single bond.

   

Furanodienon

CYCLODECA(B)FURAN-4(7H)-ONE, 8,11-DIHYDRO-3,6,10-TRIMETHYL-, (5E,9E)-

C15H18O2 (230.1307)


Furanodienone is a germacrane sesquiterpenoid. (5E,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one is a natural product found in Curcuma amada, Curcuma aeruginosa, and other organisms with data available. Furanodienone is one of the major bioactive constituents derived from Rhizoma Curcumae. Furanodienone induced apoptosis[1]. Furanodienone is one of the major bioactive constituents derived from Rhizoma Curcumae. Furanodienone induced apoptosis[1].

   

Apiin

7-(((2S,3R,4S,5S,6R)-3-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

C26H28O14 (564.1479)


Apiin is a beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4-dihydroxyflavon-7-yl moiety at the anomeric position. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone and a glycosyloxyflavone. It is functionally related to an apigenin. It is a conjugate acid of an apiin(1-). Apiin is a natural product found in Crotalaria micans, Limonium axillare, and other organisms with data available. See also: Chamomile (part of); Chamaemelum nobile flower (part of). A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4-dihydroxyflavon-7-yl moiety at the anomeric position. Apiin, a major constituent of Apium graveolens leaves with anti-inflammatory properties. Apiin shows significant inhibitory activity on nitrite (NO) production (IC50 = 0.08 mg/mL) in-vitro and iNOS expression (IC50 = 0.049 mg/ mL) in LPS-activated J774.A1 cells[1]. Apiin, a major constituent of Apium graveolens leaves with anti-inflammatory properties. Apiin shows significant inhibitory activity on nitrite (NO) production (IC50 = 0.08 mg/mL) in-vitro and iNOS expression (IC50 = 0.049 mg/ mL) in LPS-activated J774.A1 cells[1].

   

gabexate

gabexate

C16H23N3O4 (321.1688)


D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015842 - Serine Proteinase Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants C471 - Enzyme Inhibitor > C783 - Protease Inhibitor

   

Lividomycin A

LIVIDOMYCIN A SULFATE SALT

C29H55N5O18 (761.3542)


A member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic

   

Gelsemine

(2S,3S,5S,6S,11S)-2-ethenyl-4-methylspiro[1H-indole-3,7-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one

C20H22N2O2 (322.1681)


CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2295 Annotation level-1 Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects. Gelsemine, an alkaloid from the Chinese herb Gelsemium elegans, is effective in mitigating chronic pain. Antinociceptive effects.

   

Syringaresinol

PHENOL, 4,4-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-(+/-)-

C22H26O8 (418.1628)


(+)-syringaresinol is the (7alpha,7alpha,8alpha,8alpha)-stereoisomer of syringaresinol. It has a role as an antineoplastic agent. It is an enantiomer of a (-)-syringaresinol. (+)-Syringaresinol is a natural product found in Dracaena draco, Diospyros eriantha, and other organisms with data available. See also: Acai fruit pulp (part of). The (7alpha,7alpha,8alpha,8alpha)-stereoisomer of syringaresinol.

   

Securinin

8H-6,11b-Methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one,9,10,11,11a-tetrahydro-, (6S,11aS,11bS)-

C13H15NO2 (217.1103)


Virosecurinine is a member of indolizines. Virosecurinine is a natural product found in Flueggea suffruticosa and Phyllanthus niruri with data available. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. Allosecurinine (Phyllochrysine) is a Securinega alkaloid isolated from Phyllanthus glaucus [1].

   

Atraton

Atraton

C9H17N5O (211.1433)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 157

   

MONURON

MONURON

C9H11ClN2O (198.056)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 161

   

Benzoylecgonine

(3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid

C16H19NO4 (289.1314)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 2823

   

fludrocortisone

9alpha-fluoro-11beta,17alpha,21-trihydroxy-pregn-4-en-3,20-dione 21-acetate

C23H31O6F (422.2105)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials CONFIDENCE standard compound; EAWAG_UCHEM_ID 3240 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Procyanidin C1

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chroman-3,5,7-triol

C45H38O18 (866.2058)


Annotation level-1 Acquisition and generation of the data is financially supported in part by CREST/JST. Procyanidin C1 (PCC1), a natural polyphenol with oral activity, causes DNA damage, cell cycle arrest and induces apoptosis. Procyanidin C1 decreases the level of Bcl-2, but enhances BAX, caspase 3 and 9 expression in cancer cells. Procyanidin C1 shows senotherapeutic activity and increases lifespan in mice[1][2]. Procyanidin C1 (PCC1), a natural polyphenol with oral activity, causes DNA damage, cell cycle arrest and induces apoptosis. Procyanidin C1 decreases the level of Bcl-2, but enhances BAX, caspase 3 and 9 expression in cancer cells. Procyanidin C1 shows senotherapeutic activity and increases lifespan in mice[1][2].

   

Panthenol

DL-Panthenol

C9H19NO4 (205.1314)


CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2048; ORIGINAL_PRECURSOR_SCAN_NO 2046 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2044; ORIGINAL_PRECURSOR_SCAN_NO 2041 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2041; ORIGINAL_PRECURSOR_SCAN_NO 2039 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2031; ORIGINAL_PRECURSOR_SCAN_NO 2029 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2045; ORIGINAL_PRECURSOR_SCAN_NO 2044 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2044; ORIGINAL_PRECURSOR_SCAN_NO 2042 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5226; ORIGINAL_PRECURSOR_SCAN_NO 5225 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5228; ORIGINAL_PRECURSOR_SCAN_NO 5227 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5267; ORIGINAL_PRECURSOR_SCAN_NO 5265 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5263; ORIGINAL_PRECURSOR_SCAN_NO 5262 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5259; ORIGINAL_PRECURSOR_SCAN_NO 5258 CONFIDENCE standard compound; INTERNAL_ID 851; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5264; ORIGINAL_PRECURSOR_SCAN_NO 5262 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.228 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.226 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.221 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.222 D-Panthenol is the biologically-active alcohol of pantothenic acid, which leads to an elevation in the amount of coenzyme A in the cell.

   

Dehydrocholic acid

(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H34O5 (402.2406)


Dehydrocholic acid is a synthetic bile acid, manufactured by the oxidation of cholic acid. It acts as a hydrocholeretic, increasing bile output to clear increased bile acid load. 3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate. Dehydrocholic acid is a synthetic bile acid that was prepared from the oxidation of cholic acid with chromic acid. It has been used for stimulation of biliary lipid secretion. The use of dehydrocholic acid in over-the-counter products has been discontinued by Health Canada.

   

3-CMP

CYTIDINE-2,3-MONOPHOSPHORIC ACID

C9H14N3O8P (323.0518)


A cytidine 3-phosphate compound with a monophosphate group at the 3-position. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 Cytidine 5'-monophosphate (5'-Cytidylic acid) is a nucleotide which is used as a monomer in RNA. Cytidine 5'-monophosphate consists of the nucleobase cytosine, the pentose sugar ribose, and the phosphate group[1]. Cytidine 5'-monophosphate (5'-Cytidylic acid) is a nucleotide which is used as a monomer in RNA. Cytidine 5'-monophosphate consists of the nucleobase cytosine, the pentose sugar ribose, and the phosphate group[1].

   

isosafrole

InChI=1\C10H10O2\c1-2-3-8-4-5-9-10(6-8)12-7-11-9\h2-6H,7H2,1H3\b3-2

C10H10O2 (162.0681)


relative retention time with respect to 9-anthracene Carboxylic Acid is 1.089

   

Josamycin

Leucomycin a3

C42H69NO15 (827.4667)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01F - Macrolides, lincosamides and streptogramins > J01FA - Macrolides A macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor > C261 - Macrolide Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic Same as: D01235 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.133 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.131 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.130 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.135 Josamycin (EN-141) is a macrolide antibiotic exhibiting antimicrobial activity against a wide spectrum of pathogens, such as bacteria. The dissociation constant Kd from ribosome for Josamycin is 5.5 nM.

   

thiamphenicol

Thiamphenicol (Thiophenicol)

C12H15Cl2NO5S (355.0048)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01B - Amphenicols > J01BA - Amphenicols D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic C784 - Protein Synthesis Inhibitor

   

Mecillinam

Amdinocillin

C15H23N3O3S (325.146)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CA - Penicillins with extended spectrum D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

Coproporphyrin I

Coproporphyrin I

C36H38N4O8 (654.269)


   

L-Cysteinesulfinic acid

L-Cysteinesulfinic acid

C3H7NO4S (153.0096)


L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

   

RGX-202

3-Guanidinopropionic acid

C4H9N3O2 (131.0695)


C274 - Antineoplastic Agent > C177430 - Agent Targeting Cancer Metabolism

   

Norepinephrine

4-(2-Amino-1-hydroxyethyl)benzene-1,2-diol

C8H11NO3 (169.0739)


C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist C78274 - Agent Affecting Cardiovascular System > C126567 - Vasopressor C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

   

Prostaglandin B2

15S-hydroxy-9-oxo-5Z,8(12),13E-prostatrienoic acid

C20H30O4 (334.2144)


   

3,4-Dihydroxyphenylglycol

3,4-Dihydroxyphenylethyleneglycol

C8H10O4 (170.0579)


A tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. 4-(1,2-Dihydroxyethyl)benzene-1,2-diol, a normal norepinephrine metabolite, is found to be associated with Menkes syndrome.

   

HEXADECANEDIOIC ACID

HEXADECANEDIOIC ACID

C16H30O4 (286.2144)


An alpha,omega-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. Hexadecanedioic acid is covalently linked to Sepharose 4B, shows better performance in terms of specificity than dye-based resins and could be used for depletion of SA from plasma samples. Hexadecanedioic acid is covalently linked to Sepharose 4B, shows better performance in terms of specificity than dye-based resins and could be used for depletion of SA from plasma samples.

   

L-Octanoylcarnitine

(3R)-3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate

C15H29NO4 (287.2096)


L-Octanoylcarnitine is a plasma metabolite and a physiologically active form of octanoylcarnitine. L-Octanoylcarnitine can be used for the research of breast cancer[1][2][3].

   

Suberic acid

Octanedioic acid

C8H14O4 (174.0892)


An alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. Suberic acid (Octanedioic acid) is found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency. Suberic acid (Octanedioic acid) is found to be associated with carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency.

   

Androstanedione

5alpha-androstane-3,17-dione

C19H28O2 (288.2089)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

1-Methyluric acid

1-Methyluric acid

C6H6N4O3 (182.044)


An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine.

   

5,6-Dimethylbenzimidazole

5,6-Dimethylbenzimidazole

C9H10N2 (146.0844)


A dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. 5,6-Dimethyl-1H-benzo[d]imidazole is an endogenous metabolite.

   

Biuret

Biuret

C2H5N3O2 (103.0382)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

   

fenoldopam

fenoldopam

C16H16ClNO3 (305.0819)


C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

   

3-methylcatechol

3-methylcatechol

C7H8O2 (124.0524)


A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. 3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1]. 3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1].

   

4-nitrocatechol

4-nitrocatechol

C6H5NO4 (155.0219)


A member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. 4-Nitrocatechol is a potent lipoxygenase inhibitor[1]. 4-Nitrocatechol is a potent lipoxygenase inhibitor[1].

   

2,6-Dimethoxyquinone

2,6-Dimethoxy-1,4-benzoquinone

C8H8O4 (168.0423)


2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1]. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1].

   

Linamarin

2-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]propanenitrile

C10H17NO6 (247.1056)


Linamarin, a natural compound, possesses anticancer activity[1]. Linamarin, a natural compound, possesses anticancer activity[1].

   

5-Deoxyadenosine

5-Deoxyadenosine

C10H13N5O3 (251.1018)


A 5-deoxyribonucleoside compound having adenosine as the nucleobase. 5'-Deoxyadenosine is an oxidized nucleoside found in the urine of normal subjects. 5'-Deoxyadenosine shows anti-orthopoxvirus activity[1]. 5'-Deoxyadenosine is an oxidized nucleoside found in the urine of normal subjects. 5'-Deoxyadenosine shows anti-orthopoxvirus activity[1].

   

L-2,3-Diaminopropionic acid

L-2,3-Diaminopropionic acid

C3H8N2O2 (104.0586)


COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

C8-homoserine lactone

N-Octanoyl-DL-homoserine lactone

C12H21NO3 (227.1521)


CONFIDENCE standard compound; INTERNAL_ID 203

   

phenindione

phenindione

C15H10O2 (222.0681)


B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AA - Vitamin k antagonists C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants

   

diflunisal

Diflunisal-d3

C13H8F2O3 (250.0441)


N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D004791 - Enzyme Inhibitors

   

biperiden

biperiden

C21H29NO (311.2249)


D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AA - Tertiary amines C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent Biperiden (KL 373) is a non-selective muscarinic receptor antagonist that competitively binds to M1 muscarinic receptors, thereby inhibiting acetylcholine and enhancing dopamine signaling in the central nervous system. Biperiden has the potential for the research of Parkinson's disease and other related psychiatric disorders[1][2].

   

iproniazid

N-propan-2-ylpyridine-4-carbohydrazide

C9H13N3O (179.1059)


N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors C471 - Enzyme Inhibitor > C667 - Monoamine Oxidase Inhibitor

   

Citreorosein

9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-

C15H10O6 (286.0477)


   

A α C

2-Amino-9H-pyrido[2,3-b]indole (AalphaC)

C11H9N3 (183.0796)


CONFIDENCE standard compound; INTERNAL_ID 2443

   

Fusarenon-X

CID 12309986

C17H22O8 (354.1315)


D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins

   

phenolphthalein

phenolphthalein

C20H14O4 (318.0892)


A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AB - Contact laxatives D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D010635 - Phenolphthaleins CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3720; ORIGINAL_PRECURSOR_SCAN_NO 3717 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3689; ORIGINAL_PRECURSOR_SCAN_NO 3687 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3685; ORIGINAL_PRECURSOR_SCAN_NO 3683 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3891; ORIGINAL_PRECURSOR_SCAN_NO 3888 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3687; ORIGINAL_PRECURSOR_SCAN_NO 3684 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3922; ORIGINAL_PRECURSOR_SCAN_NO 3920 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8029; ORIGINAL_PRECURSOR_SCAN_NO 8028 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8044; ORIGINAL_PRECURSOR_SCAN_NO 8041 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8074; ORIGINAL_PRECURSOR_SCAN_NO 8072 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8093; ORIGINAL_PRECURSOR_SCAN_NO 8092 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8106; ORIGINAL_PRECURSOR_SCAN_NO 8104 CONFIDENCE standard compound; INTERNAL_ID 173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8082; ORIGINAL_PRECURSOR_SCAN_NO 8078

   

CDP-ethanolamine

CDP-ethanolamine

C11H20N4O11P2 (446.0604)


A phosphoethanolamine consisting of ethanolamine having a cytidine 5-diphosphate moiety attached to the oxygen.

   

TRIADIMEFON

Pesticide4_Triadimefon_C14H16ClN3O2_2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-

C14H16ClN3O2 (293.0931)


D016573 - Agrochemicals D010575 - Pesticides

   

safrole

safrole

C10H10O2 (162.0681)


A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive.

   

methacycline

methacycline

C22H22N2O8 (442.1376)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01A - Tetracyclines > J01AA - Tetracyclines A tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6. C784 - Protein Synthesis Inhibitor > C1595 - Tetracycline Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic

   

Malyl-CoA

(2S)-4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-hydroxy-4-oxobutanoic acid

C25H40N7O20P3S (883.1262)


   

Fumitremorgin C

Fumitremorgin C

C22H25N3O3 (379.1896)


An organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter.

   

FA 5:1;O2

(4S)-4-hydroxy-2-ketovaleric acid;(4S)-4-hydroxy-2-oxovaleric acid;(S)-4-hydroxy-2-ketopentanoic acid

C5H8O4 (132.0423)


D018377 - Neurotransmitter Agents > D018847 - Opioid Peptides D018377 - Neurotransmitter Agents > D004399 - Dynorphins 2-Methylsuccinic acid is a normal metabolite in human fluids and the main biochemical measurable features in ethylmalonic encephalopathy. Ethylmalonic acid is non-carcinogenic potentially toxic and associated with anorexia nervosa and malonyl-CoA decarboxylase deficiency.

   

Thaspic acid

HEXADECANEDIOIC ACID

C16H30O4 (286.2144)


Hexadecanedioic acid is covalently linked to Sepharose 4B, shows better performance in terms of specificity than dye-based resins and could be used for depletion of SA from plasma samples. Hexadecanedioic acid is covalently linked to Sepharose 4B, shows better performance in terms of specificity than dye-based resins and could be used for depletion of SA from plasma samples.

   

FA 20:5;O2

4-((1R,5S)-5-((R,1E,5Z)-3-hydroxyundeca-1,5-dien-1-yl)-4-oxocyclopent-2-en-1-yl)butanoic acid

C20H30O4 (334.2144)


An oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid. D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents

   

Vernolic acid

(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid

C18H32O3 (296.2351)


A monounsaturated epoxy fatty acid composed of cis-9-octadecenoic acid having a 12,13-epoxy group.

   

decanol

Alcohols, C8-10

C10H22O (158.1671)


   

Heptanal

InChI=1\C7H14O\c1-2-3-4-5-6-7-8\h7H,2-6H2,1H

C7H14O (114.1045)


   

CoA 8:1;O

3-phosphoadenosine 5-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

C29H48N7O18P3S (907.1989)


   

CoA 4:1;O3

3-phosphoadenosine 5-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

C25H40N7O20P3S (883.1262)


   

CoA 5:0

3-methylbutanoyl-coenzyme A;3-methylbutyryl-CoA;3-methylbutyryl-coenzyme A;beta-methylbutanoyl-CoA;beta-methylbutanoyl-coenzyme A;beta-methylbutyryl-CoA;beta-methylbutyryl-coenzyme A;isovaleryl-coenzyme A

C26H44N7O17P3S (851.1727)


   

CoA 12:0

Dodecanoyl-CoA

C33H58N7O17P3S (949.2823)


   

CoA 14:0

S-tetradecanoyl-coenzyme A;n-C14:0-CoA;n-C14:0-coenzyme A

C35H62N7O17P3S (977.3136)


   

CoA 22:6

(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-CoA;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-coenzyme A;(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme A;4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA;4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-coenzyme A;CoA(22:6(4Z,7Z,10Z,13Z,16Z,19Z));DHA-CoA

C43H66N7O17P3S (1077.3449)


An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism.

   

Pentadecane

n-pentadecane

C15H32 (212.2504)


A straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae.

   

beta-Cubebene

beta-Cubebene

C15H24 (204.1878)


A tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant.

   

Spirilloxanthin

Spirilloxanthin

C42H60O2 (596.4593)


D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

carthamidin

4,5,7,8-TETRAHYDROXYFLAVANONE

C15H12O6 (288.0634)


A tetrahydroxyflavanone that is (S)-naringenin substituted by an additional hydroxy group at position 6.

   

DL-Lysine

Lysine, DL-

C6H14N2O2 (146.1055)


DL-Lysine is a racemic mixture of the D-Lysine and L-Lysine. Lysine is an α-amino acid that is used in the biosynthesis of proteins[1].

   

Dexniguldipine

Dexniguldipine

C36H39N3O6 (609.2839)


D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators D000970 - Antineoplastic Agents C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker C1744 - Multidrug Resistance Modulator C93038 - Cation Channel Blocker

   

Stilbene oxide

Oxirane, 2,3-diphenyl-,(2R,3S)-rel-

C14H12O (196.0888)


   

Glutaryl-7-aminocephalosporanic acid

Glutaryl-7-aminocephalosporanic acid

C15H18N2O8S (386.0784)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

   
   

Coenzyme A, S-(hydrogen methylpropanedioate)

Coenzyme A, S-(hydrogen methylpropanedioate)

C25H40N7O19P3S (867.1312)


   

(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-decahydroisoquinoline-3-carboxylic acid

C18H23NO4 (317.1627)


   
   

2,4-Diaminotoluene

2,4-Diaminotoluene

C7H10N2 (122.0844)


An aminotoluene that is para-toluidine with an additional amino group at position 2. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

   

Potassium sulfate

Potassium sulfate

K2O4S (173.8791)


   

Cefaloglycin

Cephaloglycin anhydrous

C18H19N3O6S (405.0995)


A cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D01949

   

4-phenolsulfonic acid

4-Hydroxybenzenesulfonic acid

C6H6O4S (173.9987)


   

Estradiol dipropionate

Estradiol dipropionate

C24H32O4 (384.23)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

Safrol

InChI=1\C10H10O2\c1-2-3-8-4-5-9-10(6-8)12-7-11-9\h2,4-6H,1,3,7H

C10H10O2 (162.0681)


   

Pentadekan

4-01-00-00529 (Beilstein Handbook Reference)

C15H32 (212.2504)


   

Devoton

Methyl acetate [UN1231] [Flammable liquid]

C3H6O2 (74.0368)


   

Perlolyrine

InChI=1\C16H12N2O2\c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15\h1-8,18-19H,9H

C16H12N2O2 (264.0899)


   

AI3-34793

4-01-00-02141 (Beilstein Handbook Reference)

C6H12O (100.0888)


cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2]. cis-3-Hexen-1-ol ((Z)-3-Hexen-1-ol) is a green grassy smelling compound found in many fresh fruits and vegetables. cis-3-Hexen-1-ol is widely used as an added flavor in processed food to provide a fresh green quality. cis-3-Hexen-1-ol is an attractant to various insects[1][2].

   

CHEBI:17118

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

C6H12O6 (180.0634)


   

terthiophene

InChI=1\C12H8S3\c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10\h1-8

C12H8S3 (247.9788)


D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D010575 - Pesticides > D007306 - Insecticides D003879 - Dermatologic Agents D016573 - Agrochemicals 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene. 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene.

   

Chavicol

.gamma.-(p-Hydroxyphenyl)-.alpha.-propylene

C9H10O (134.0732)


   

AIDS-071717

4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)- (9CI)

C17H14O5 (298.0841)


The compound 7,4'-Di-O-methylapigenin may be partly responsible for the reported antifungal activity of C. zeyheri, and may serve as a potential source of lead compounds that can be developed as antifungal phytomedicines.And it also showed inhibition of the drug efflux pumps (with IC50 = 51.64 μg/ml). IC50:51.64 μg/ml(Candida albicans drug efflux pumps)[2] In vitro: The isolated 7,4'-Di-O-methylapigenin was further investigated for its inhibitory activity on ABC drug efflux pumps in C. albicans by monitoring an increase in ciprofloxacin, assessing the level of its accumulation, in response to reserpine. There was a higher accumulation of ciprofloxacin in Candida cells in the presence of 7,4'-Di-O-methylapigenin than with reserpine. The compound 7,4'-Di-O-methylapigenine demonstrated the activity in a dose-dependent manner with IC50 value of 51.64 μg/ml. These results support those obtained from synergism assays where by the underlying synergistic antifungal mechanisms could be due to blockage of ABC efflux pumps and increasing the susceptibility of Candida to miconazole.[2] In vivo: In searching for natural products as potential anti-inflammatory agents, 7,4'-Di-O-methylapigenin wasn't evaluated in vivo for its ability to inhibit acute inflammation.[1] The compound 7,4'-Di-O-methylapigenin may be partly responsible for the reported antifungal activity of C. zeyheri, and may serve as a potential source of lead compounds that can be developed as antifungal phytomedicines.And it also showed inhibition of the drug efflux pumps (with IC50 = 51.64 μg/ml). IC50:51.64 μg/ml(Candida albicans drug efflux pumps)[2] In vitro: The isolated 7,4'-Di-O-methylapigenin was further investigated for its inhibitory activity on ABC drug efflux pumps in C. albicans by monitoring an increase in ciprofloxacin, assessing the level of its accumulation, in response to reserpine. There was a higher accumulation of ciprofloxacin in Candida cells in the presence of 7,4'-Di-O-methylapigenin than with reserpine. The compound 7,4'-Di-O-methylapigenine demonstrated the activity in a dose-dependent manner with IC50 value of 51.64 μg/ml. These results support those obtained from synergism assays where by the underlying synergistic antifungal mechanisms could be due to blockage of ABC efflux pumps and increasing the susceptibility of Candida to miconazole.[2] In vivo: In searching for natural products as potential anti-inflammatory agents, 7,4'-Di-O-methylapigenin wasn't evaluated in vivo for its ability to inhibit acute inflammation.[1]

   

Antak

InChI=1\C10H22O\c1-2-3-4-5-6-7-8-9-10-11\h11H,2-10H2,1H

C10H22O (158.1671)


   

furanodienone

(5Z,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one

C15H18O2 (230.1307)


   

Acetol

4-01-00-03977 (Beilstein Handbook Reference)

C3H6O2 (74.0368)


A propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. Hydroxyacetone is an endogenous metabolite. Hydroxyacetone is an endogenous metabolite.

   

530-55-2

2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-, radical ion(1-)

C8H8O4 (168.0423)


2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1]. 2,6-Dimethoxy-1,4-benzoquinone, a natural phytochemical, is a known haustorial inducing factor. 2,6-Dimethoxy-1,4-benzoquinone exerts anti-cancer, anti-inflammatory, anti-adipogenic, antibacterial, and antimalaria effects[1].

   

Bergaptol

7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy- (8CI)(9CI)

C11H6O4 (202.0266)


D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Bergaptol is an inhibitor of debenzylation of the CYP3A4 enzyme with an IC50 of 24.92 uM. Recent studies have shown that it has anti-proliferative and anti-cancer properties. Bergaptol is an inhibitor of debenzylation of the CYP3A4 enzyme with an IC50 of 24.92 uM. Recent studies have shown that it has anti-proliferative and anti-cancer properties.

   

Thapsic acid

n-Tetradecane-.omega.,.omega.-dicarboxylic acid

C16H30O4 (286.2144)


Hexadecanedioic acid is covalently linked to Sepharose 4B, shows better performance in terms of specificity than dye-based resins and could be used for depletion of SA from plasma samples. Hexadecanedioic acid is covalently linked to Sepharose 4B, shows better performance in terms of specificity than dye-based resins and could be used for depletion of SA from plasma samples.

   

13201-14-4

acetic acid [(5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hexyl] ester

C32H48O8 (560.3349)


Dihydrocucurbitacin B, a triterpene isolated from Cayaponia tayuya roots, inhibits nuclear factor of activated T cells (NFAT), induces cell cycle arrested in the G0 phase, and inhibits delayed type hypersensitivity[1]. Dihydrocucurbitacin B, a triterpene isolated from Cayaponia tayuya roots, inhibits nuclear factor of activated T cells (NFAT), induces cell cycle arrested in the G0 phase, and inhibits delayed type hypersensitivity[1].

   

WLN: 1SS1

Dimethyl disulfide [UN2381] [Flammable liquid]

C2H6S2 (93.9911)


   

D-DCTA

Butanedioic acid, 2,3-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (2S,3S)-

C22H18O12 (474.0798)


   

CPD-111

InChI=1\C7H8O2\c1-5-3-2-4-6(8)7(5)9\h2-4,8-9H,1H

C7H8O2 (124.0524)


3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1]. 3-Methylcatechol is a building block in the chemical synthesis produced by Pseudomonas putida MC2[1].

   

64-67-5

InChI=1\C4H10O4S\c1-3-7-9(5,6)8-4-2\h3-4H2,1-2H

C4H10O4S (154.03)


D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens

   

melilotin

InChI=1\C9H8O2\c10-9-6-5-7-3-1-2-4-8(7)11-9\h1-4H,5-6H

C9H8O2 (148.0524)


Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1]. Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1]. Dihydrocoumarin is a compound found in Melilotus officinalis. Dihydrocoumarin is a yeast Sir2p inhibitor. Dihydrocoumarin also inhibits human SIRT1 and SIRT2 with IC50s of 208 μM and 295 μM, respectively[1].

   

24 25-Dihydroxy VD3

24,25-Dihydroxyvitamin D3

C27H44O3 (416.329)


24,25-Dihydroxyvitamin D (24R,25(OH)2D3) circulates in blood at concentrations about 1000 times higher than 1alpha,25(OH)2D3. 24-Hydroxylase is present in the proximal convoluted tubule cells of the kidney and in virtual all target cells of 1alpha,25(OH)2D3. Interestingly, 1alpha,25(OH)2D3 is a very strong inducer of 24-hydroxylase activity and 24R,25(OH)2D3 formationand is) also parathyroid hormone (PTH) regulates 24-hydroxylase activity but in a tissue specific manner, i.e. inhibitory in the kidney while a synergistic effect together with 1alpha,25(OH)2D3 is observed in osteoblasts. Generally, 24-hydroxylation has been considered the first step in the degradation pathway of 1alpha,25(OH)2D3 and 25-(OH)D3. However, through the past decades data have accumulated that 24R,25(OH)2D3 is not merely a degradation product but has effects on its own. Classic studies have demonstrated the significance of 24R,25(OH)2D3 for normal chicken egg hatchability and calcium and phosphorus homeostasis. More recently it became apparent that 24R,25(OH)2D3 also has distinct effects on cartilage in particular the resting zone cells. 24R,25(OH)2D3 stimulates osteocalcin synthesis in human osteoblasts. 24R,25(OH)2D3 plays a role in bone metabolism but that it acts in concert with 1alpha,25(OH)2D3 to obtain an optimal effect. (PMID: 11179746 ) [HMDB]

   

Stigmatellin A

Stigmatellin A

C30H42O7 (514.293)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents

   

(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

C32H47BrO10 (670.2352)


D009676 - Noxae > D011042 - Poisons > D008235 - Lyngbya Toxins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins

   

Cirsilineol

4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-

C18H16O7 (344.0896)


Cirsilineol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3 and hydroxy groups at positions 5 and 4 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. Cirsilineol is a natural product found in Thymus herba-barona, Salvia tomentosa, and other organisms with data available. See also: Tangerine peel (part of). A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3 and hydroxy groups at positions 5 and 4 respectively.

   

Terthiophene

2,2 inverted exclamation mark :5 inverted exclamation mark ,2 inverted exclamation mark inverted exclamation mark -Terthiophene

C12H8S3 (247.9788)


2,2:5,2-terthiophene is a terthiophene. 2,2:5,2-Terthiophene is a natural product found in Schoenia cassiniana, Lawrencella rosea, and other organisms with data available. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D010575 - Pesticides > D007306 - Insecticides D003879 - Dermatologic Agents D016573 - Agrochemicals 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene. 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene.

   

Dimethyl disulfide

Dimethyl disulfide

C2H6S2 (93.9911)


An organic disulfide that is methane in which one of the hydrogens has been replaced by a methyldisulfanyl group.

   

METHYL ACETATE

METHYL ACETATE

C3H6O2 (74.0368)


   

Methylbenzylalcohol

Alpha-methylbenzyl alcohol

C8H10O (122.0732)


An aromatic alcohol that is ethanol substituted by a phenyl group at position 1.

   

CYCLOHEXANECARBOXYLIC ACID

CYCLOHEXANECARBOXYLIC ACID

C7H12O2 (128.0837)


Cyclohexanecarboxylic acid is a Valproate structural analogue with anticonvulsant action[1].

   

glutethimide

glutethimide

C13H15NO2 (217.1103)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic

   

FLUOROACETIC ACID

FLUOROACETIC ACID

C2H3FO2 (78.0117)


D010575 - Pesticides > D012378 - Rodenticides D016573 - Agrochemicals

   

4-Chlorobenzoic acid

4-Chlorobenzoic acid

C7H5ClO2 (155.9978)


A monochlorobenzoic acid carrying a chloro substituent at position 4.

   

2-Chlorobenzoic acid

2-Chlorobenzoic acid

C7H5ClO2 (155.9978)


A monochlorobenzoic acid having the chloro group at the 2-position.

   

SULFADOXINE

SULFADOXINE

C12H14N4O4S (310.0736)


D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides

   

Terconazole

Terconazole

C26H31Cl2N5O3 (531.1804)


G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AG - Triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents

   

cyclopentolate

cyclopentolate

C17H25NO3 (291.1834)


S - Sensory organs > S01 - Ophthalmologicals > S01F - Mydriatics and cycloplegics > S01FA - Anticholinergics C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D009184 - Mydriatics C78283 - Agent Affecting Organs of Special Senses > C29706 - Mydriatic Agent

   

promazine

promazine

C17H20N2S (284.1347)


N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AA - Phenothiazines with aliphatic side-chain D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent > C740 - Phenothiazine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics

   

Azlocillin

Azlocillin

C20H23N5O6S (461.1369)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CA - Penicillins with extended spectrum A semisynthetic penicillin antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli, and Haemophilus influenzae. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

ceftizoxime

ceftizoxime

C13H13N5O5S2 (383.0358)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DD - Third-generation cephalosporins A parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

bufotenin

Bufotenine

C12H16N2O (204.1263)


A tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens D009676 - Noxae > D011042 - Poisons > D014688 - Venoms

   

Cefadroxil

Cefadroxil

C16H17N3O5S (363.0889)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DB - First-generation cephalosporins A cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

p-Allylphenol

p-Allylphenol

C9H10O (134.0732)


   

4-methylpentanal

4-methylpentanal

C6H12O (100.0888)


   

Fludrocortisone acetate

Fludrocortisone acetate

C23H31FO6 (422.2105)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Clorazepic acid

Clorazepic acid

C16H11ClN2O3 (314.0458)


D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

   

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

C6H12O6 (180.0634)


   

1-Indanone

1-Indanone

C9H8O (132.0575)


D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics

   

flavoxate

flavoxate

C24H25NO4 (391.1783)


G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BD - Drugs for urinary frequency and incontinence C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D000089162 - Genitourinary Agents > D064804 - Urological Agents

   

1-NAPHTHALENEACETAMIDE

2-(1-Naphthyl)acetamide

C12H11NO (185.0841)


   

MORICIZINE

MORICIZINE

C22H25N3O4S (427.1566)


D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker

   

Pancuronium

Pancuronium

C35H60N2O4+2 (572.4553)


D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents M - Musculo-skeletal system > M03 - Muscle relaxants > M03A - Muscle relaxants, peripherally acting agents D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant

   

Triamcinolone hexacetonide

Triamcinolone hexacetonide

C30H41FO7 (532.2836)


C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

   

11beta-Hydroxyandrostenedione

11-Beta-hydroxyandrostenedione

C19H26O3 (302.1882)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 11-Beta-hydroxyandrostenedione (4-Androsten-11β-ol-3,17-dione) is a steroid mainly found in the the adrenal origin (11β-hydroxylase is present in adrenal tissue, but absent in ovarian tissue). 11-Beta-hydroxyandrostenedione is a 11β-hydroxysteroid dehydrogenase (11βHSD) isozymes inhibitor. As 4-androstenedione increases, measuring plasma 11-Beta-hydroxyandrostenedione can distinguish the adrenal or ovarian origin of hyperandrogenism[1][2].

   

Precocene II

6,7-Dimethoxy-2,2-dimethylchromene

C13H16O3 (220.1099)


D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals Precocene II is the insect antijuvenile hormone[1].

   

Dimethylselenide

Dimethyl selenide

C2H6Se (109.9635)


An organoselenium compound of two methyl groups covalently bound to a selenium.

   

N(6)-dimethylallyladenine

N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine

C10H13N5 (203.1171)


A 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. D006133 - Growth Substances > D010937 - Plant Growth Regulators > D003583 - Cytokinins 6-(γ,γ-Dimethylallylamino)purine is a plant growth substance. 6-(γ,γ-Dimethylallylamino)purine is a plant growth substance.

   

Isovaleryl-CoA

Isovaleryl-CoA

C26H44N7O17P3S (851.1727)


A methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A.

   

Pyridoxine phosphate

3,4-Pyridinedimethanol,5-hydroxy-6-methyl-, 3-(dihydrogen phosphate)

C8H12NO6P (249.0402)


   

Anabaseine

Anabaseine

C10H12N2 (160.1)


D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals Anabaseine is a non-selective nicotinic agonist. Anabaseine stimulates all AChRs, preferentially stimulates skeletal muscle and brain α7 subtypes[1][2]. Anabaseine is also a weak partial agonist at α4β2 nAChRs[3].

   

Molybdic acid

Molybdic(VI) acid

H2MoO4 (163.9007)


   

4-Hydroxyphenoxyacetic acid

4-Hydroxyphenoxyacetic acid

C8H8O4 (168.0423)


   

Lauroyl-CoA

Lauroyl-CoA

C33H58N7O17P3S (949.2823)


A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid.

   

2-Deoxyadenosine-5-diphosphate

2-Deoxyadenosine-5-diphosphate

C10H15N5O9P2 (411.0345)


COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

2-acetyllactic acid

2-hydroxy-2-methyl-3-oxobutanoic acid

C5H8O4 (132.0423)


A derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively.

   

delta-12-Prostaglandin J2

delta-12-Prostaglandin J2

C20H30O4 (334.2144)


D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents

   

myristoyl-CoA

Tetradecanoyl-CoA

C35H62N7O17P3S (977.3136)


A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid.

   

(3R)-3-Hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid

(3R)-3-Hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid

C6H13O7P (228.0399)


   

(2S)-2-Amino-4-oxobutanoic acid

(2S)-2-Amino-4-oxobutanoic acid

C4H7NO3 (117.0426)


   

Dimaprit

Dimaprit

C6H15N3S (161.0987)


D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists

   
   

3-cyano-L-alanine

3-cyano-L-alanine

C4H6N2O2 (114.0429)


A cyanoamino acid that is the 3-cyano-derivative of L-alanine.

   

S-Formylglutathione

S-Formylglutathione

C11H17N3O7S (335.0787)


A S-acylglutathione in which the acyl group specified is formyl.

   

Aspartyl phosphate

Aspartyl phosphate

C4H8NO7P (213.0038)


D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids

   

GDP-4-Keto-6-deoxymannose

GDP-4-Keto-6-deoxymannose

C16H23N5O15P2 (587.0666)


COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

3-Oxooctanoyl-CoA

3-Oxooctanoyl-CoA

C29H48N7O18P3S (907.1989)


An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid.

   

1D-myo-inositol 1,4-bisphosphate

1D-myo-inositol 1,4-bisphosphate

C6H14O12P2 (339.9961)


   

1D-Myo-inositol 3,4-bisphosphate

1D-Myo-inositol 3,4-bisphosphate

C6H14O12P2 (339.9961)


   

S-Methyl-5-thio-alpha-D-ribose 1-phosphate

S-Methyl-5-thio-alpha-D-ribose 1-phosphate

C6H13O7PS (260.012)


   

2-Deoxy-alpha-D-ribose 1-phosphate

2-Deoxy-alpha-D-ribose 1-phosphate

C5H11O7P (214.0242)


The alpha-anomer of 2-deoxy-D-ribofuranose 1-phosphate.

   

2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone

2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone

C38H56O3 (560.4229)


   
   

Uralsaponin A

Uralsaponin A

C42H62O16 (822.4038)


Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities. Glycyrrhizic acid is a triterpenoid saponinl, acting as a direct HMGB1 antagonist, with anti-tumor, anti-diabetic activities.

   

biphenyl-2,2,3-triol

3-(2-Hydroxyphenyl)catechol

C12H10O3 (202.063)


   

Feruloylagmatine

Feruloylagmatine

C15H22N4O3 (306.1692)


A member of the class of cinnamamides obtained by formal condensation of the carboxy group of ferulic acid with the amino group of agmatine.

   

isoleukotoxin

(12R,13S)-(9Z)-12,13-Epoxyoctadecenoic acid

C18H32O3 (296.2351)


An optically active form of vernolic acid having (12R,13S)-configuration. D004791 - Enzyme Inhibitors

   

Inositol 1,3,4,5,6-pentakisphosphate

Inositol 1,3,4,5,6-pentakisphosphate

C6H17O21P5 (579.895)


   

(3S)-3-carboxy-3-hydroxypropanoyl-CoA

(3S)-3-carboxy-3-hydroxypropanoyl-CoA

C25H40N7O20P3S (883.1262)


A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid.

   

Deoxy-5-methylcytidylic acid

Deoxy-5-methylcytidylic acid

C10H16N3O7P (321.0726)


   

3,6-Anhydro-D-galactose

3,6-Anhydro-D-galactose

C6H10O5 (162.0528)


   

Azactam

Urobactam

C13H17N5O8S2 (435.0519)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

   

(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26R)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2-oxirane]-11,22-dione

(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26R)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2-oxirane]-11,22-dione

C29H40O9 (532.2672)


D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins

   

N(6)-[(indol-3-yl)acetyl]-L-lysine

N(6)-[(indol-3-yl)acetyl]-L-lysine

C16H21N3O3 (303.1583)


D006133 - Growth Substances > D010937 - Plant Growth Regulators > D007210 - Indoleacetic Acids

   

D-Phe-Pro-Arg-CH2Cl

D-Phe-Pro-Arg-CH2Cl

C21H31ClN6O3 (450.2146)


   

Potassium sulfate

Potassium sulfate

K2SO4 (173.8791)


Same as: D01726

   

Magnesite

magnesium carbonate, light ar

CMgO3 (83.9698)


A - Alimentary tract and metabolism > A06 - Drugs for constipation > A06A - Drugs for constipation > A06AD - Osmotically acting laxatives A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02A - Antacids > A02AA - Magnesium compounds C78275 - Agent Affecting Blood or Body Fluid > C29730 - Electrolyte Replacement Agent D016877 - Oxidants > D057886 - Bleaching Agents D009676 - Noxae > D016877 - Oxidants D058427 - Hygroscopic Agents

   

Vanoxerine

Vanoxerine

C28H32F2N2O (450.2483)


D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators

   

2-Naphthalenesulfonic acid

2-Naphthalenesulfonic acid

C10H8O3S (208.0194)


   

S-Ethyl dipropylthiocarbamate

S-Ethyl dipropylthiocarbamate

C9H19NOS (189.1187)


   

(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid

(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid

C18H32O3 (296.2351)


   

Diethyl sulfate

Diethyl sulfate

C4H10O4S (154.03)


D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens

   

N-METHYLFORMAMIDE

N-METHYLFORMAMIDE

C2H5NO (59.0371)


C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer C274 - Antineoplastic Agent > C798 - Radiosensitizing Agent D011838 - Radiation-Sensitizing Agents D000970 - Antineoplastic Agents

   
   

1,2-Benzpyrene

1,2-Benzpyrene

C20H12 (252.0939)


   

UNII:0514MAW53A

UNII:0514MAW53A

C15H24NO4PS (345.1164)


C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

CYCLOHEXYL ACETATE

CYCLOHEXYL ACETATE

C8H14O2 (142.0994)


   

Normorphine

Normorphine

C16H17NO3 (271.1208)


D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist

   

p,P-hydroxy-DDT

1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane

C14H11Cl3O2 (315.9825)


   

isoguvacine

Isoguvacine hydrochloride

C6H9NO2 (127.0633)


D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists

   

PCB 116

2,3,4,5,6-Pentachlorobiphenyl

C12H5Cl5 (323.8834)


   

5a-androstan-3b-ol

5alpha-Androstan-3beta-ol

C19H32O (276.2453)


   

Urs-12-en-28-oic acid, 3-hydroxy-, (3beta)-

Urs-12-en-28-oic acid, 3-hydroxy-, (3beta)-

C30H48O3 (456.3603)


   

alpha-Hydroxytamoxifen

alpha-Hydroxytamoxifen

C26H29NO2 (387.2198)


   

Desdimethyltamoxifen

N,N-Didesmethyltamoxifen

C24H25NO (343.1936)


   

2-Epi Docetaxel

2-Epi Docetaxel

C43H53NO14 (807.3466)


D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents

   

Zwittergent 3-14

N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

C19H41NO3S (363.2807)


   

PD 123177

1-[(4-Amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C29H28N4O3 (480.2161)


   

17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C21H36 (288.2817)


   

9,10-Epoxy-9,10-dihydrophenanthrene

9,10-Epoxy-9,10-dihydrophenanthrene

C14H10O (194.0732)


   

O4-phosphotyrosine

O-Phospho-DL-Tyrosine

C9H12NO6P (261.0402)


   

2,6-Diaminopurine riboside

2,6-Diaminopurine riboside

C10H14N6O4 (282.1076)


   

3-phenylcyclohexa-3,5-diene-1,2-diol

3-phenylcyclohexa-3,5-diene-1,2-diol

C12H12O2 (188.0837)