Subcellular Location: cell surface

Found 500 associated metabolites.

648 associated genes. AAMP, ABCA7, ABCB1, ABCB11, ABCC2, ACE2, ACHE, ACKR3, ACVR1B, ACVR2A, ACVRL1, ADA, ADAM10, ADAM15, ADAM17, ADAM2, ADAM8, ADAM9, ADAMTS13, ADAMTS15, ADAMTS7, ADAMTS9, ADCYAP1R1, ADGRA2, ADGRF5, ADGRG2, ADGRG6, ADGRV1, ADIPOQ, ADRA2B, ADTRP, AGER, AIMP1, AJAP1, ALPP, AMBP, AMELX, AMOT, ANGPTL3, ANK3, ANO6, ANOS1, ANTXR1, ANTXR2, ANTXRL, ANXA1, ANXA2, ANXA4, ANXA9, AOC3, APMAP, APOH, APP, AQP11, AREG, ARSB, ART1, ASIC1, ATP1A2, ATP5F1A, ATP5F1B, ATP5IF1, ATR, AXL, B2M, B4GALT1, BACE1, BGN, BMP10, BMP2, BMPR1A, BMPR2, BSN, BSPH1, BST2, C1QBP, C3, CA4, CACNG2, CACNG4, CALR, CAPN5, CASR, CAV3, CCR10, CCR5, CCR6, CCR7, CCR9, CD109, CD151, CD1B, CD1D, CD2, CD200, CD200R1, CD209, CD22, CD226, CD24, CD28, CD33, CD36, CD38, CD40, CD40LG, CD44, CD46, CD47, CD53, CD55, CD58, CD59, CD5L, CD6, CD63, CD74, CD80, CD86, CD8B, CD8B2, CD93, CD99L2, CDH17, CDH2, CDH5, CEACAM1, CEACAM19, CEACAM20, CEACAM3, CEACAM4, CEACAM5, CEACAM6, CEACAM7, CEACAM8, CFC1, CFC1B, CFTR, CHRNA1, CIITA, CLCN3, CLCP1, CLDND1, CLEC17A, CLEC1B, CLEC2D, CLEC5A, CLEC7A, CLEC9A, CLIC4, CLMP, CLSTN1, CLSTN2, CLSTN3, CLU, CNTN2, CNTNAP2, COL23A1, CORIN, CPM, CR1, CRIPTO, CRIPTO3, CRYAB, CSF1R, CSPG4, CSPG5, CST8, CTNND1, CUZD1, CX3CL1, CX3CR1, CXCR2, CXCR3, CXCR4, CYP2W1, DCBLD2, DCC, DCSTAMP, DIP2A, DMD, DPP4, DSCAML1, DSG2, DUOX1, DUOX2, EFNB1, EGFL7, EGFL8, EGFLAM, EGFR, ELANE, ELSPBP1, EMP2, ENG, ENO1, ENPP1, ENTPD6, EPCAM, EPHA2, EPHA4, EPHB2, EPHB6, EPO, EPPIN, ERG, ERP29, ERP44, EYS, F2R, F3, FAM234A, FAP, FAS, FCER1A, FCER1G, FCRL1, FCRL2, FCRL3, FCRL4, FCRL5, FERMT2, FGA, FGB, FGF10, FGFBP1, FGFR2, FGFR3, FGG, FLT3LG, FOLH1, FOLR1, FOLR2, FURIN, FUT4, FZD1, FZD10, FZD3, FZD4, FZD5, FZD6, FZD9, GHR, GHRHR, GHSR, GJC1, GJD3, GLDN, GP1BA, GP2, GP6, GPC1, GPC2, GPC3, GPC4, GPC5, GPC6, GPR37, GPRC5B, GPRC6A, GREM1, GRIA1, GRIN1, GRIN2A, GRIN2B, H1-1, H2BC1, HAVCR1, HAVCR2, HBEGF, HCST, HHIP, HILPDA, HJV, HLA-A, HLA-B, HLA-C, HLA-DMA, HLA-DPA1, HLA-DPB1, HLA-DQB1, HLA-DRA, HLA-DRB1, HLA-E, HLA-F, HLA-H, HM13, HMGB1, HMMR, HNRNPU, HPN, HRG, HSP90AA1, HSP90AB1, HSPA2, HSPA5, HSPA8, HSPD1, HTR3B, HYAL2, HYAL4, ICAM1, IDE, IGF2R, IGHM, IGSF3, IGSF5, IL15RA, IL17RC, IL1A, IL1RAPL1, IL23R, IL27, IL2RB, IL2RG, INTU, IQGAP2, IRAK1, IRAK4, ISLR2, ITGA1, ITGA2, ITGA2B, ITGA3, ITGA4, ITGA5, ITGA6, ITGA7, ITGA8, ITGAD, ITGAL, ITGAM, ITGAV, ITGAX, ITGB1, ITGB2, ITGB3, ITGB4, ITGB5, ITGB6, ITGB7, ITGB8, ITGBL1, JAM2, KCNA1, KCNA5, KCNB1, KCNC1, KCNE1, KCNE2, KCNH2, KCNH5, KCNK2, KCNN2, KCNQ3, KISS1R, KLRB1, KLRK1, KRT10, KRT4, L1CAM, LAMP3, LAYN, LBP, LDLR, LGALS3, LILRA5, LILRB2, LILRB4, LIPG, LMAN2, LMO7, LPAR1, LPAR2, LPL, LRFN1, LRFN2, LRFN3, LRFN4, LRFN5, LRP10, LRP4, LRP6, LRP8, LRPAP1, LRRC32, LRRC8A, LTF, LY6D, LYZL6, MAL, MAS1, MBL2, MBP, MDGA1, MELTF, MET, MICA, MICB, MIF, MME, MMP16, MPL, MPZL1, MRC1, MRGPRX1, MS4A1, MSLN, MSLNL, MSN, MST1R, MXRA8, MYD88, MYO18A, NAT1, NCAM1, NCR2, NDP, NECTIN2, NEO1, NET1, NGFR, NLGN1, NLGN2, NLGN3, NLGN4X, NLGN4Y, NOD2, NOTCH1, NOTCH2, NOTCH3, NOTCH4, NPTN, NRDC, NRROS, NRXN1, NT5E, NTRK1, NTSR1, NTT, OSCAR, OTOA, P2RY1, P2RY12, PACC1, PCSK6, PCSK9, PDGFA, PDGFB, PDGFC, PDIA3, PDIA4, PHB1, PHB2, PICALM, PKD1, PKD2L1, PLA2G1B, PLA2R1, PLAT, PLAU, PLAUR, PLG, PLVAP, PLXNB2, PLXNB3, PPFIA2, PPFIA4, PRG2, PRLR, PRNP, PROCR, PROM1, PROM2, PSEN1, PSG1, PSG11, PSG2, PSG3, PSG4, PSG5, PSG6, PSG7, PSG8, PSG9, PTGFRN, PTPRC, PTPRJ, PTPRK, PTPRT, PVR, PXDN, RALA, RAMP1, RAMP2, RAMP3, RC3H2, RER1, RGMA, ROBO1, ROBO2, ROR1, ROR2, ROS1, RPS6KB1, RSPO2, RTN2, RTN4R, RTN4RL1, RTN4RL2, RTP1, RTP2, S100A10, SARM1, SCARA5, SCARB1, SCN5A, SCUBE1, SCUBE2, SCUBE3, SDC1, SDC2, SDC3, SDC4, SEMA6C, SEMA6D, SERPINF2, SFRP1, SFRP4, SHH, SIRPA, SIRPB1, SLAMF8, SLAMF9, SLC11A2, SLC17A2, SLC1A2, SLC1A3, SLC1A4, SLC24A1, SLC26A9, SLC32A1, SLC34A1, SLC39A6, SLC3A2, SLC46A1, SLC46A2, SLC4A4, SLC6A1, SLC6A2, SLC6A3, SLC6A5, SLC7A11, SLC9A1, SLC9A3, SLITRK3, SLITRK6, SMIM1, SORL1, SORT1, SPARC, SPN, SPTB, SRPX, SRPX2, STRC, STRCP1, STX4, SULF1, SULF2, TACR1, TECTB, TEK, TF, TFPI, TFRC, TGFA, TGFB1, TGFB3, TGFBR1, TGFBR3, THBD, THBS1, THY1, TIGIT, TIRAP, TLN1, TLR2, TLR4, TMEM102, TMEM8B, TMIGD1, TMPRSS11F, TMX3, TNF, TNFRSF10A, TNFRSF10B, TNFRSF10C, TNFRSF10D, TNFRSF1A, TNFRSF4, TNFSF18, TNFSF4, TNN, TNR, TNS1, TPBG, TPO, TRA, TRB, TREM1, TREML1, TREML2, TREML4, TRPC4, TRPV2, TRPV4, TSHR, TSPAN14, TSPAN15, TSPAN32, TSPAN33, TSPAN8, TSPEAR, TYRO3, TYROBP, ULBP2, UMOD, UMODL1, UNC5C, UNC5D, UPK1A, USP14, VAMP3, VAMP4, VAMP5, VASN, VCAM1, VEGFA, VWDE, WIF1, WNT1, WNT3A, WNT4, WNT5A, WNT6, WNT7A, ZPLD1

Hordenine

4-[2-(dimethylamino)ethyl]phenol

C10H15NO (165.1154)


Hordenine is a potent phenylethylamine alkaloid with antibacterial and antibiotic properties produced in nature by several varieties of plants in the family Cactacea. The major source of hordenine in humans is beer brewed from barley. Hordenine in urine interferes with tests for morphine, heroin and other opioid drugs. Hordenine is a biomarker for the consumption of beer Hordenine is a phenethylamine alkaloid. It has a role as a human metabolite and a mouse metabolite. Hordenine is a natural product found in Cereus peruvianus, Mus musculus, and other organisms with data available. See also: Selenicereus grandiflorus stem (part of). Alkaloid from Hordeum vulgare (barley) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2289 Hordenine, an alkaloid found in plants, inhibits melanogenesis by suppression of cyclic adenosine monophosphate (cAMP) production[1]. Hordenine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=539-15-1 (retrieved 2024-10-24) (CAS RN: 539-15-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

Paucine

(Z,2Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propa-2-enimidic acid

C13H18N2O3 (250.1317)


N-caffeoylputrescine is a N-substituted putrescine. It is a conjugate base of a N-caffeoylputrescinium(1+). N-Caffeoylputrescine is a natural product found in Iochroma cyaneum, Solanum tuberosum, and Selaginella moellendorffii with data available. Paucine is found in avocado. Paucine is an alkaloid from the famine food Pentaclethra macrophylla and from Persea gratissima (avocado Alkaloid from the famine food Pentaclethra macrophylla and from Persea gratissima (avocado). Paucine is found in avocado and fruits.

   

Nordihydrocapsaicin

N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyl-octanamide;7-Methyl-N-vanillyl-octanamide; Norhydrocapsaicin

C17H27NO3 (293.1991)


Nordihydrocapsaicin is a member of methoxybenzenes and a member of phenols. Nordihydrocapsaicin is a natural product found in Capsicum pubescens and Capsicum annuum with data available. See also: Capsicum (part of); Paprika (part of); Habanero (part of) ... View More ... Isolated from the pungent principle of red pepper (Capsicum annuum). Nordihydrocapsaicin is found in many foods, some of which are herbs and spices, pepper (c. annuum), italian sweet red pepper, and green bell pepper. Nordihydrocapsaicin is found in herbs and spices. Nordihydrocapsaicin is isolated from the pungent principle of red pepper (Capsicum annuum Nordihydrocapsaicin is a capsaicinoid analog and congener of capsaicin in chili peppers[1]. Nordihydrocapsaicin is a capsaicinoid analog and congener of capsaicin in chili peppers[1].

   

(-)-Chimonanthine

(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C22H26N4 (346.2157)


(-)-chimonanthine is the (3aS,3aS,8aS,8aS)-stereoisomer of chimonanthine. It is an enantiomer of a (+)-chimonanthine. (-)-Chimonanthine is a natural product found in Eumachia forsteriana, Chimonanthus praecox, and Idiospermum australiense with data available. meso-Chimonanthine is found in herbs and spices. meso-Chimonanthine is an alkaloid from Calycanthus floridus (Carolina allspice

   

L-Canaline

L-alpha-amino-gamma-(aminooxy)-n-butyric acid

C4H10N2O3 (134.0691)


L-canaline, also known as L-2-amino-4-(aminooxy)butyric acid, 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. L-canaline is soluble (in water) and a moderately acidic compound (based on its pKa). L-canaline can be found in a number of food items such as mulberry, rape, grape, and black chokeberry, which makes L-canaline a potential biomarker for the consumption of these food products. L-canaline is a substrate for ornithine aminotransferase resulting in the synthesis of L-ureidohomoserine (the corresponding analog of L-citrulline). In turn, the latter forms L-canavaninosuccinic acid in a reaction mediated by argininosuccinic acid synthetase. L-Canavaninosuccinic acid is cleaved to form L-canavanine by argininosuccinic acid synthetase. By these sequential reactions, the canaline-urea cycle (analogous to the ornithine-urea cycle) is formed. Every time a canavanine molecule runs through the canaline-urea cycle, the two terminal nitrogen atoms are released as urea. Urea is an important by-product of this reaction sequence because it makes ammonicial ammonia (urease-mediated) that is available to support intermediary nitrogen metabolism. L-canaline can by reductively cleaved to L-homoserine, a non-protein amino acid of great importance in the formation of a host of essential amino acids. In this way, the third nitrogen atom of canavanine enters into the reactions of nitrogen metabolism of the plant. As homoserine, its carbon skeleton also finds an important use . L-canaline is a non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has a role as a plant metabolite, an antineoplastic agent, an antimetabolite and a phytogenic insecticide. It is functionally related to a L-homoserine. It is a tautomer of a L-canaline zwitterion. Canavanine reacts with water to produce L-canaline and urea. The reaction is catalyzed by arginase. L-canaline reacts with carbamoyl-phosphate to produce O-ureidohomoserine and phosphate. The reaction is catalyzed by ornithine carbamoyltransferase. A non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects.

   

Picrotoxinin

3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR-(1a-alpha,2a-beta,3-beta,6-beta,6a-beta,8as*,8b-beta,9R*))-

C15H16O6 (292.0947)


Picrotoxinin belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Picrotoxinin is soluble (in water) and a very weakly acidic compound (based on its pKa). D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid. Picrotoxinin is a natural product found in Picrodendron baccatum and Anamirta cocculus with data available. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1]. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1].

   

Melilotoside

(2E)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

C15H18O8 (326.1002)


Melilotoside, also known as trans-beta-D-glucosyl-2-hydroxycinnamic acid or beta-D-glucosyl-2-coumarate, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans and flavonoids. Melilotoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Melilotoside is found in herbs and spices. Melilotoside has been isolated from Melilotus alba (white melilot), Melilotus altissimus (tall yellow sweet clover), and other plants. Trans-beta-D-glucosyl-2-hydroxycinnamic acid is a glucosyl hydroxycinnamic acid. It is a conjugate acid of a trans-beta-D-glucosyl-2-hydroxycinnamate. Melilotoside is a natural product found in Mikania laevigata, Serpocaulon triseriale, and other organisms with data available.

   

Combretum caffrum

3,3,4-Tri-O-methylellagic acid; 3,3,4-Trimethoxyellagic acid; 3,4,3-Tri-O-methylellagic acid; Ellagic acid 3,3,4-trimethyl ether

C17H12O8 (344.0532)


3,4,3-Tri-O-methylellagic acid is a tannin. 2,3,8-Tri-O-methylellagic acid is a natural product found in Lagerstroemia speciosa, Cercidiphyllum japonicum, and other organisms with data available.

   

Maclurin

(3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone, 9CI

C13H10O6 (262.0477)


Maclurin is a member of benzophenones. Maclurin is a natural product found in Garcinia multiflora, Garcinia assugu, and other organisms with data available. Maclurin is found in fruits. Extract from heartwood of Garcinia mangostana (mangosteen). Also from Morus alba (white mulberry D007155 - Immunologic Factors > D000373 - Agglutinins > D037121 - Plant Lectins D007155 - Immunologic Factors > D000373 - Agglutinins > D037102 - Lectins Macurin is a xanthone that can be isolated from Garcinia lancilimba[1]. Macurin is a xanthone that can be isolated from Garcinia lancilimba[1].

   

Fraxidin

InChI=1/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H

C11H10O5 (222.0528)


Fraxidin is a hydroxycoumarin. Fraxidin is a natural product found in Artemisia minor, Melilotus messanensis, and other organisms with data available. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2344 Fraxidin is a class of coumarin isolated from the roots of Jatropha podagrica, exhibits antibacterial activity against Bacillus subtilis with an inhibition zone of 12 mm at a concentration of 20 μg/disk[1][2]. Fraxidin is a class of coumarin isolated from the roots of Jatropha podagrica, exhibits antibacterial activity against Bacillus subtilis with an inhibition zone of 12 mm at a concentration of 20 μg/disk[1][2].

   

Lycorenin

(5aR,7S,11bS,11cS)-9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol

C18H23NO4 (317.1627)


Lycorenine is an alkaloid. Lycorenine is a natural product found in Lycoris radiata, Narcissus munozii-garmendiae, and Hymenocallis littoralis with data available.

   

1,4-Cineole

(1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

C10H18O (154.1358)


1,4-cineole is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has a role as a plant metabolite, a fumigant insecticide and a central nervous system depressant. It is a cineole and an oxabicycloalkane. NA is a natural product found in Saxifraga stolonifera, Rhododendron anthopogonoides, and other organisms with data available. Constituent of Piper cubeba (cubeb pepper). 1,4-Cineole is found in many foods, some of which are star anise, roselle, herbs and spices, and lime. 1,4-Cineole is found in cardamom. 1,4-Cineole is a constituent of Piper cubeba (cubeb pepper) An oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. 1,4-Cineole is a widely distributed, natural, oxygenated monoterpene[1]. 1,4-Cineole, present in Rhododendron anthopogonoides, activates both human TRPM8 and human TRPA1[2]. 1,4-Cineole is a widely distributed, natural, oxygenated monoterpene[1]. 1,4-Cineole, present in Rhododendron anthopogonoides, activates both human TRPM8 and human TRPA1[2].

   

gamma-Cadinene

Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1alpha,4abeta,8aalpha)-

C15H24 (204.1878)


(-)-gamma-cadinene is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,4aS,8aS enantiomer). It has a role as a metabolite. It is a cadinene, a member of octahydronaphthalenes and a gamma-cadinene. It is an enantiomer of a (+)-gamma-cadinene. (-)-gamma-Cadinene is a natural product found in Xylopia sericea, Chromolaena odorata, and other organisms with data available. A member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,4aS,8aS enantiomer). gamma-Cadinene is found in allspice. gamma-Cadinene is a constituent of citronella oil.

   

Maltotetraose

beta-D-glucopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-D-glucoopyranose

C24H42O21 (666.2218)


Cellotetraose is a glucotetrose comprised of four D-glucose residues connected by beta(1->4) linkages. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Maltotetraose can be used as a substrate for the enzyme-coupled determination of amylase activity in biological fluids. Maltotetraose can be used as a substrate for the enzyme-coupled determination of amylase activity in biological fluids.

   

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).

   

3-Hydroxypicolinic acid

3-Hydroxypyrrolidine-2carboxylic acid

C6H5NO3 (139.0269)


3-Hydroxy picolinic acid is a picolinic acid derivative and is a member of the pyridine family. Picolinic acid is an isomer of nicotinic acid, which has the carboxyl side chain at the 3-position. It is a catabolite of the amino acid tryptophan. [HMDB] 3-Hydroxy picolinic acid is a picolinic acid derivative and is a member of the pyridine family. Picolinic acid is an isomer of nicotinic acid, which has the carboxyl side chain at the 3-position. It is a catabolite of the amino acid tryptophan. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 3-Hydroxypicolinic acid is a picolinic acid derivative, and belongs to the pyridine family.

   

Mesaconic acid

trans-1-Propene-1,2-dicarboxylic acid

C5H6O4 (130.0266)


Mesaconic acid, also known as 2-methylfumarate or citronic acid, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Mesaconic acid is a dicarboxylic butenoic acid, with a methyl group in position 2 and the double bound between carbons 2 and 3. Mesaconic acid was first studied for its physical properties in 1874 by Jacobus van ‘t Hoff (https://web.archive.org/web/20051117102410/http://dbhs.wvusd.k12.ca.us/webdocs/Chem-History/Van\\%27t-Hoff-1874.html). It is now known to be involved in the biosynthesis of vitamin B12 and it is also a competitor inhibitor of the reduction of fumarate. Mesaconic acid is one of several isomeric carboxylic acids obtained from citric acid. Is used as a fire retardant, recent studies revealed this acid is a competitive inhibitor of fumarate reduction. [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST. D003879 - Dermatologic Agents

   

N4-Acetylsulfamethoxazole

N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}ethanimidic acid

C12H13N3O4S (295.0627)


N4-Acetylsulfamethoxazole is a metabolite of the sulfonamide bacteriostatic antibiotic sulfamethoxazole. Sulfamethoxazole is metabolized via acetylation catalyzed by liver extramitochondrial N-acetyl transferases. Acetylsulfamethoxazole is excreted in urine. Acetylsulfamethoxazole and sulfamethoxazole can be used as a probe for the molecular percentage enrichment of liver extramitochondrial acetyl-CoA. N4-Acetylsulfamethoxazole can be used as a reference for measuring sulfamethoxazole impurities and waste determination (PMID: 15307787). It is one of the critical aspects of urine and stone analysis (PMID: 3811034) and its quantitative determination in body fluids could be performed by reversed-phase high-performance liquid chromatography, a rapid, precise and simple procedure (PMID: 6668314). It is also reported the renal excretion rate of the metabolite N4-acetylsulfamethoxazole is not dependent on the urinary pH (PMID: 670346). N4-Acetylsulfamethoxazole is only found in individuals who have consumed the drug sulfamethoxazole. D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; EAWAG_UCHEM_ID 299

   

Fluazifop-butyl

Propanoic acid,2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, butyl ester

C19H20F3NO4 (383.1344)


CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10066; ORIGINAL_PRECURSOR_SCAN_NO 10065 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10009; ORIGINAL_PRECURSOR_SCAN_NO 10006 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10055; ORIGINAL_PRECURSOR_SCAN_NO 10054 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10034; ORIGINAL_PRECURSOR_SCAN_NO 10033 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10019; ORIGINAL_PRECURSOR_SCAN_NO 10017 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10046; ORIGINAL_PRECURSOR_SCAN_NO 10044 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3093 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

   

dGDP

[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

C10H15N5O10P2 (427.0294)


dGDP is a derivative of the common nucleic acid GTP, or guanosine triphosphate, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of GTP has been removed, most likely by hydrolysis . [HMDB]. dGDP is found in many foods, some of which are tea, black chokeberry, european plum, and roman camomile. dGDP is a derivative of the common nucleic acid GTP, or guanosine triphosphate, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of GTP has been removed, most likely by hydrolysis (Wikipedia). Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

4,4-Biphenyldiol

4,4-Dihydroxybiphenyl

C12H10O2 (186.0681)


   

dIMP

[(2R,3S,4R,5R)-3-Hydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

C10H13N4O7P (332.0522)


dIMP is a deoxyribonucleoside and is considered a derivative of the nucleoside inosine, differing from the latter by the replacement of a hydroxyl group (-OH) by hydrogen (-H) at the 2 position of its ribose sugar moiety. The hydrolytic deamination of dAMP residues in DNA yields dIMP residues. The deamination of adenine residues in DNA generates hypoxanthine, which is mutagenic since it can pair not only with thymine but also with cytosine and therefore would result in A-T to G-C transitions after DNA replication. Hypoxanthine DNA glycosylase (EC 3.2.2.15) excises hypoxanthine from DNA containing dIMP residues in mammalian cells. (PMID: 10684927, 8016081) [HMDB] dIMP is a deoxyribonucleoside and is considered a derivative of the nucleoside inosine, differing from the latter by the replacement of a hydroxyl group (-OH) by hydrogen (-H) at the 2 position of its ribose sugar moiety. The hydrolytic deamination of dAMP residues in DNA yields dIMP residues. The deamination of adenine residues in DNA generates hypoxanthine, which is mutagenic since it can pair not only with thymine but also with cytosine and therefore would result in A-T to G-C transitions after DNA replication. Hypoxanthine DNA glycosylase (EC 3.2.2.15) excises hypoxanthine from DNA containing dIMP residues in mammalian cells. (PMID: 10684927, 8016081). Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Albendazole sulfone

N-[6-(Propane-1-sulphonyl)-1H-1,3-benzodiazol-2-yl]methoxycarboximidic acid

C12H15N3O4S (297.0783)


Albendazole sulfone is a metabolite of albendazole. Albendazole, marketed as Albenza, Eskazole, Zentel, Andazol and Alworm, is a member of the benzimidazole compounds used as a drug indicated for the treatment of a variety of worm infestations. Although this use is widespread in the United States, the U.S. Food and Drug Administration (FDA) has not approved albendazole for this indication. It is marketed by Amedra Pharmaceuticals. Albendazole was first discovered at the SmithKline Animal Health Laboratories in 1972. (Wikipedia) D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3647 CONFIDENCE standard compound; INTERNAL_ID 1059

   

Ioxynil

4-hydroxy-3,5-diiodobenzonitrile

C7H3I2NO (370.8304)


CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4634; ORIGINAL_PRECURSOR_SCAN_NO 4633 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4614; ORIGINAL_PRECURSOR_SCAN_NO 4611 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4621; ORIGINAL_PRECURSOR_SCAN_NO 4618 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4593; ORIGINAL_PRECURSOR_SCAN_NO 4590 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4618; ORIGINAL_PRECURSOR_SCAN_NO 4615 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4633; ORIGINAL_PRECURSOR_SCAN_NO 4631

   

Bendroflumethiazide

+--3-Benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulphonamide 1,1-dioxide

C15H14F3N3O4S2 (421.0378)


Bendroflumethiazide is only found in individuals that have used or taken this drug. It is a thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. It has been used in the treatment of familial hyperkalemia, hypertension, edema, and urinary tract disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p810)As a diuretic, bendroflumethiazide inhibits active chloride reabsorption at the early distal tubule via the Na-Cl cotransporter, resulting in an increase in the excretion of sodium, chloride, and water. Thiazides like bendroflumethiazide also inhibit sodium ion transport across the renal tubular epithelium through binding to the thiazide sensitive sodium-chloride transporter. This results in an increase in potassium excretion via the sodium-potassium exchange mechanism. The antihypertensive mechanism of bendroflumethiazide is less well understood although it may be mediated through its action on carbonic anhydrases in the smooth muscle or through its action on the large-conductance calcium-activated potassium (KCa) channel, also found in the smooth muscle. C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D049990 - Membrane Transport Modulators

   

Bensultap

Thiobenzenesulphonic acid S,s-(2-(dimethylamino)trimethylene) ester

C17H21NO4S4 (431.0353)


   

(S)-2-Propylpiperidine

coniine hydrochloride, (+-)-isomer

C8H17N (127.1361)


(S)-2-Propylpiperidine is found in black elderberry. (S)-2-Propylpiperidine is an alkaloid of Amorphophalus rivieri (devils tongue Alkaloid of Amorphophalus rivieri (devils tongue). (S)-2-Propylpiperidine is found in pomegranate and black elderberry.

   

Vernam

N,N-dipropyl(propylsulfanyl)formamide

C10H21NOS (203.1344)


   

Flumetsulam

2`,6`-difluoro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfoanilide

C12H9F2N5O2S (325.0445)


CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6616; ORIGINAL_PRECURSOR_SCAN_NO 6611 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6586; ORIGINAL_PRECURSOR_SCAN_NO 6583 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3121; ORIGINAL_PRECURSOR_SCAN_NO 3116 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6618; ORIGINAL_PRECURSOR_SCAN_NO 6616 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3120; ORIGINAL_PRECURSOR_SCAN_NO 3118 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6624; ORIGINAL_PRECURSOR_SCAN_NO 6622 INTERNAL_ID 304; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6586; ORIGINAL_PRECURSOR_SCAN_NO 6583 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6574; ORIGINAL_PRECURSOR_SCAN_NO 6571 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3185; ORIGINAL_PRECURSOR_SCAN_NO 3182 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6622; ORIGINAL_PRECURSOR_SCAN_NO 6620 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3111; ORIGINAL_PRECURSOR_SCAN_NO 3109 CONFIDENCE standard compound; INTERNAL_ID 304; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3122; ORIGINAL_PRECURSOR_SCAN_NO 3119 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1057

   

Afugan

ethyl 2-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]oxy}-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

C14H20N3O5PS (373.0861)


CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9797; ORIGINAL_PRECURSOR_SCAN_NO 9795 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9853; ORIGINAL_PRECURSOR_SCAN_NO 9851 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9899; ORIGINAL_PRECURSOR_SCAN_NO 9895 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9911; ORIGINAL_PRECURSOR_SCAN_NO 9909 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9839; ORIGINAL_PRECURSOR_SCAN_NO 9837 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9884; ORIGINAL_PRECURSOR_SCAN_NO 9882 CONFIDENCE standard compound; INTERNAL_ID 4020 CONFIDENCE standard compound; INTERNAL_ID 8475 CONFIDENCE standard compound; INTERNAL_ID 2604

   

Prodiamine

2,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine

C13H17F3N4O4 (350.1202)


CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5592; ORIGINAL_PRECURSOR_SCAN_NO 5591 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5630; ORIGINAL_PRECURSOR_SCAN_NO 5629 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5608; ORIGINAL_PRECURSOR_SCAN_NO 5607 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5607; ORIGINAL_PRECURSOR_SCAN_NO 5606 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5619; ORIGINAL_PRECURSOR_SCAN_NO 5616 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5615; ORIGINAL_PRECURSOR_SCAN_NO 5612

   

zectran

Pesticide9_Mexacarbate_C12H18N2O2_4-(Dimethylamino)-3,5-dimethylphenyl methylcarbamate

C12H18N2O2 (222.1368)


C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

   

nalorphine

nalorphine

C19H21NO3 (311.1521)


V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D009292 - Narcotic Antagonists

   

Nirvanol

2,4-Imidazolidinedione,5-ethyl-5-phenyl-

C11H12N2O2 (204.0899)


Nirvanol is a metabolite of Mephenytoin. Nirvanol, also known as ethylphenylhydantoin, is a derivative of hydantoin with anticonvulsant properties. Its 5-ethyl-5-phenyl substitution pattern is similar to that of phenobarbital. It is useful in the treatment of chorea. (Wikipedia) D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

   

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].

   

Triflumizole

Pesticide6_Triflumizole_C15H15ClF3N3O_4-Chloro-N-[(1E)-1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)benzenamine

C15H15ClF3N3O (345.0856)


CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4745; ORIGINAL_PRECURSOR_SCAN_NO 4742 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4719; ORIGINAL_PRECURSOR_SCAN_NO 4717 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4736; ORIGINAL_PRECURSOR_SCAN_NO 4734 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4793; ORIGINAL_PRECURSOR_SCAN_NO 4791 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4768; ORIGINAL_PRECURSOR_SCAN_NO 4766 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4866; ORIGINAL_PRECURSOR_SCAN_NO 4864 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9932; ORIGINAL_PRECURSOR_SCAN_NO 9930 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9966; ORIGINAL_PRECURSOR_SCAN_NO 9964 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9898; ORIGINAL_PRECURSOR_SCAN_NO 9896 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9932; ORIGINAL_PRECURSOR_SCAN_NO 9927 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9953; ORIGINAL_PRECURSOR_SCAN_NO 9952 CONFIDENCE standard compound; INTERNAL_ID 1088; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9950; ORIGINAL_PRECURSOR_SCAN_NO 9949

   

4-Heptylphenol

p-Hydroxyheptylbenzene

C13H20O (192.1514)


   

Ethylmorphine

(1S,5R,13R,14S,17R)-10-ethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-ol

C19H23NO3 (313.1678)


A narcotic analgesic and antitussive. It is metabolized in the liver by ethylmorphine-N-demethylase and used as an indicator of liver function. It is not marketed in the US but is approved for use in various countries around the world. In the US it is a schedule II drug (single-entity) and schedule III drug (in combination products). R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics S - Sensory organs > S01 - Ophthalmologicals

   

Methyl 2-aminobenzoate

Methyl ester OF O-aminobenzoic acid

C8H9NO2 (151.0633)


Methyl 2-aminobenzoate is found in alcoholic beverages. Methyl 2-aminobenzoate is found in essential oils, including bergamot, orange peel, lemon peel, jasmine, ylang-ylang and neroli. Also present in concord grape, strawberry, star fruit, wines, cocoa, black tea and rice bran. Methyl 2-aminobenzoate is a flavouring agent Found in essential oils, including bergamot, orange peel, lemon peel, jasmine, ylang-ylang and neroliand is also present in concord grape, strawberry, star fruit, wines, cocoa, black tea and rice bran. Flavouring agent.

   

Dihydromorphine

(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol

C17H21NO3 (287.1521)


Dihydromorphine is a metabolite of Hydromorphone. Dihydromorphine is a semi-synthetic opioid structurally related to and derived from morphine. The 7,8-double bond in morphine is reduced to a single bond to get dihydromorphine. (Wikipedia) D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

   

Clofentezine

3,6-Bis(O-chlorophenyl)-1,2,4,5-tetrazine

C14H8Cl2N4 (302.0126)


   

N-Nitrosodibutylamine

N-Nitrosodibutylamine (NDBA)

C8H18N2O (158.1419)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 3460 D009676 - Noxae > D002273 - Carcinogens

   

Roseoflavin

8-Dimethylaminoriboflavin

C18H23N5O6 (405.1648)


A benzopteridine that is riboflavin in which the methyl group at position 8 is substituted by a dimethylamino group.

   

Taurocyamine

2-[(diaminomethylidene)amino]ethane-1-sulfonic acid

C3H9N3O3S (167.0365)


Taurocyamine is a guanidino-taurine analogue derived from taurine. It is an intermediate of taurine and hypotaurine metabolism. The concentration of taurocyamine present in the human urine and serum could be as low as 8-78 pmol/ml. (PMID: 6520173) Plasma levels of taurocyamine are significantly increased in patients with chronic renal failure with or without hemodialysis. (PMID: 10516995). Taurocyamine is an endogenous alkaline "shifter". It effectively reduces the extent of brain intracellular lactic acidosis brought about by anoxic insult. A pH alkaline shift may protect the brain against the deleterious effects of lactic acidosis. (PMID: 8241459). Taurocyamine is an inhibitor of taurine transport and a glycine receptor antagonist in the brain (PMID: 12411417). [HMDB] Taurocyamine is a guanidino-taurine analogue derived from taurine. It is an intermediate of taurine and hypotaurine metabolism. The concentration of taurocyamine present in the human urine and serum could be as low as 8-78 pmol/ml. (PMID: 6520173) Plasma levels of taurocyamine are significantly increased in patients with chronic renal failure with or without hemodialysis. (PMID: 10516995). Taurocyamine is an endogenous alkaline "shifter". It effectively reduces the extent of brain intracellular lactic acidosis brought about by anoxic insult. A pH alkaline shift may protect the brain against the deleterious effects of lactic acidosis. (PMID: 8241459). Taurocyamine is an inhibitor of taurine transport and a glycine receptor antagonist in the brain (PMID: 12411417).

   

Zeranol

7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

C18H26O5 (322.178)


Zeranol is isolated from Fusarium species. It is an anabolic agent and estrogenic agent (mainly veterinary use). Zeranol is used as a growth promoter for food animals. It was banned by the EU in 1989, but is still permitted in the USA and some other countries. It may also arise in livestock by ingestion of Fusarium contaminated pasture or feeds D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens Same as: D06362

   

Metycaine

Piperocaine

C16H23NO2 (261.1729)


C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

   

Levallorphan

(1R,9R,10R)-17-(prop-2-en-1-yl)-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-ol

C19H25NO (283.1936)


An opioid antagonist with properties similar to those of naloxone; in addition it also possesses some agonist properties. It should be used cautiously; levallorphan reverses severe opioid-induced respiratory depression but may exacerbate respiratory depression such as that induced by alcohol or other non-opioid central depressants. (From Martindale, The Extra Pharmacopoeia, 30th ed, p683) 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

   

Confertin

Anhydrocumanin

C15H20O3 (248.1412)


A natural product found in Inula hupehensis. A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis.

   

ORYZALIN

ORYZALIN

C12H18N4O6S (346.0947)


D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 3099 CONFIDENCE standard compound; INTERNAL_ID 2333 CONFIDENCE standard compound; INTERNAL_ID 8465

   

Futalosine

ACon0_001470

C19H18N4O7 (414.1175)


   

2,4,5-Trichlorphenol

2,4,5-TRICHLOROPHENOL

C6H3Cl3O (195.9249)


CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5177; ORIGINAL_PRECURSOR_SCAN_NO 5173 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5144; ORIGINAL_PRECURSOR_SCAN_NO 5143 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5144; ORIGINAL_PRECURSOR_SCAN_NO 5142 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5132; ORIGINAL_PRECURSOR_SCAN_NO 5129 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5120; ORIGINAL_PRECURSOR_SCAN_NO 5119 CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5105; ORIGINAL_PRECURSOR_SCAN_NO 5103 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5185; ORIGINAL_PRECURSOR_SCAN_NO 5183 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5186; ORIGINAL_PRECURSOR_SCAN_NO 5184 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5196; ORIGINAL_PRECURSOR_SCAN_NO 5194 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5145; ORIGINAL_PRECURSOR_SCAN_NO 5143 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5158; ORIGINAL_PRECURSOR_SCAN_NO 5157 CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5190; ORIGINAL_PRECURSOR_SCAN_NO 5188 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8166

   

1,6-di-O-Galloylglucose

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C20H20O14 (484.0853)


1,6-di-o-galloylglucose, also known as 1-o,6-O-digalloyl-beta-D-glucose or dgg16 cpd, is a member of the class of compounds known as tannins. Tannins are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 1,6-di-o-galloylglucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1,6-di-o-galloylglucose can be found in garden rhubarb, which makes 1,6-di-o-galloylglucose a potential biomarker for the consumption of this food product.

   

Bz-Arg-OEt

ethyl 5-{[amino(imino)methyl]amino}-2-(benzoylamino)pentanoate

C15H22N4O3 (306.1692)


KEIO_ID B026; [MS3] KO008890 KEIO_ID B026; [MS2] KO008889 KEIO_ID B026

   

D-Arabinono-1,4-lactone

(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one

C5H8O5 (148.0372)


D-arabinono-1,4-lactone, also known as D-arabinonic acid, gamma-lactone, is a member of the class of compounds known as pentoses. Pentoses are monosaccharides in which the carbohydrate moiety contains five carbon atoms. D-arabinono-1,4-lactone is soluble (in water) and a very weakly acidic compound (based on its pKa). D-arabinono-1,4-lactone can be found in rice, which makes D-arabinono-1,4-lactone a potential biomarker for the consumption of this food product. D-arabinono-1,4-lactone may be a unique S.cerevisiae (yeast) metabolite.

   

N-Nitrosopiperidine

N-Nitrosopentamethyleneimine

C5H10N2O (114.0793)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 3453 D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

   

Michlers ketone

Bis[4-(dimethylamino)phenyl]methanone

C17H20N2O (268.1576)


INTERNAL_ID 250; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9520; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9492; ORIGINAL_PRECURSOR_SCAN_NO 9487 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9500; ORIGINAL_PRECURSOR_SCAN_NO 9498 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9534; ORIGINAL_PRECURSOR_SCAN_NO 9532 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9547; ORIGINAL_PRECURSOR_SCAN_NO 9546 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9470; ORIGINAL_PRECURSOR_SCAN_NO 9468 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9520; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 2291 CONFIDENCE standard compound; INTERNAL_ID 8123 CONFIDENCE standard compound; INTERNAL_ID 4144

   

1,2-CYCLOHEXANEDIOL

(1R,2R)-2-AMINO-CYCLOPETANECARBOXYLICACIDHYDROCHLORIDESALT

C6H12O2 (116.0837)


trans-Cyclohexane-1,2-diol is an endogenous metabolite.

   

Estriol-16-Glucuronide

(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C24H32O9 (464.2046)


Estriol-16-glucuronide is a glucuronide derivative of the steroid estriol where the glucuronic acid is attached to the 16-hydroxyl group of Estriol. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Estriol (also known as oestriol) is one of the three main estrogens produced by the human body. It is only produced in significant amounts during pregnancy as it is made by the placenta. [HMDB] Estriol-16-glucuronide is a glucuronide derivative of the steroid estriol where the glucuronic acid is attached to the 16-hydroxyl group of Estriol. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Estriol (also known as oestriol) is one of the three main estrogens produced by the human body. It is only produced in significant amounts during pregnancy as it is made by the placenta. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

2,8-Quinolinediol

8-Hydroxy-2-oxo-1,2-dihydroquinoline

C9H7NO2 (161.0477)


2,8-Quinolinediol, also known as quinoline-2,8-diol or 8-hydroxycarbostyril, belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety that bears a ketone group. 2,8-Quinolinediol has been identified in urine (PMID: 30089834).

   

Benzyloxycarbonyl-L-leucine

(2S)-4-methyl-2-[[oxo-(phenylmethoxy)methyl]amino]pentanoic acid

C14H19NO4 (265.1314)


N-benzyloxycarbonyl-L-leucine is a L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative. It is a conjugate acid of a N-benzyloxycarbonyl-L-leucinate. Benzyloxycarbonyl-L-leucine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=2018-66-8 (retrieved 2024-09-09) (CAS RN: 2018-66-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

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].

   

D-4-Hydroxyphenylglycine

2-amino-2-(4-hydroxyphenyl)acetic acid

C8H9NO3 (167.0582)


The D-enantiomer of 4-hydroxyphenylglycine. A non-proteinogenic amino acid found in Herpetosiphon aurantiacus. D004791 - Enzyme Inhibitors

   

4-Methoxyglucobrassicin

4-Methoxy-3-indolylmethyl glucosinolate

C17H22N2O10S2 (478.0716)


An indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring.

   

2,2',5,5'-Tetrachlorobiphenyl

1,4-dichloro-2-(2,5-dichlorophenyl)benzene

C12H6Cl4 (289.9224)


D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

   

9,10-Epoxyoctadecenoic acid

8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoic acid

C18H32O3 (296.2351)


9,10-Epoxyoctadecenoic acid (9,10-EOA) is a peroxidation product of linoleic acid (LA). 9,10-EOA is a naturally occurring component of oxidized low density lipoprotein (LDL), the level of which increases with aging, atherosclerosis, and rheumatoid arthritis, perhaps due to an increase in 15-lipoxygenase and free oxygen radicals. 9,10-EOA is a proliferator-activated receptors (PPAR) gamma2 ligand, that is antiosteogenic without stimulating adipocyte differentiation. Studies in dogs suggest that 9,10-EOA has toxic cardiovascular effects. (PMID: 12665667, 12021203, 10667371).

   

beta-Alanyl-L-lysine

(2S)-6-amino-2-[(3-amino-1-hydroxypropylidene)amino]hexanoic acid

C9H19N3O3 (217.1426)


This compound belongs to the family of Hybrid Peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta). KEIO_ID A127

   

Isovaline

(S)-2-AMINO-2-METHYLBUTYRIC ACID

C5H11NO2 (117.079)


KEIO_ID A189

   

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

   

threo-b-methylaspartate

DL-threo-beta-Methylaspartic acid

C5H9NO4 (147.0532)


Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID M009

   

3-Amino-1,2-propanediol

(S)-3-Amino-1,2-propanediol

C3H9NO2 (91.0633)


KEIO_ID A046

   

Arg-OEt

Arginine, ethyl ester

C8H18N4O2 (202.143)


   

Kanamycin B

Kanamycin B

C18H37N5O10 (483.254)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01G - Aminoglycoside antibacterials C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic KEIO_ID B028 Bekanamycin (Kanamycin B) is an aminoglycoside antibiotic produced by Streptomyces kanamyceticus, against an array of Gram-positive and Gram-negative bacterial strain[1][2].

   

Dimethyl malate

(3S)-2-hydroxy-2,3-dimethylbutanedioic acid

C6H10O5 (162.0528)


KEIO_ID D083

   

trans-zeatin riboside

(2R,3R,4S,5R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C15H21N5O5 (351.1543)


Trans-zeatin riboside, also known as (E)-N-(4-hydroxy-3-methyl-2-butenyl)adenosine or 9-beta-D-ribofuranosyl-trans-zeatin, is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Trans-zeatin riboside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-zeatin riboside can be found in a number of food items such as winter squash, plains prickly pear, dill, and common buckwheat, which makes trans-zeatin riboside 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. trans-Zeatinriboside is a type of cytokinin precursor, acts as a major long-distance signalling form in xylem vessels, regulates leaf size and meristem activity-related traits. trans-Zeatinriboside is a type of cytokinin precursor, acts as a major long-distance signalling form in xylem vessels, regulates leaf size and meristem activity-related traits. trans-Zeatinriboside is a type of cytokinin precursor, acts as a major long-distance signalling form in xylem vessels, regulates leaf size and meristem activity-related traits.

   

Malvin

Malvidin-3, 5-di-O-glucoside chloride

[C29H35O17]+ (655.1874)


Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CBA99_Malvin_pos_10eV.txt [Raw Data] CBA99_Malvin_pos_30eV.txt [Raw Data] CBA99_Malvin_pos_20eV.txt [Raw Data] CBA99_Malvin_pos_40eV.txt [Raw Data] CBA99_Malvin_pos_50eV.txt

   

Isorhapontin

(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxy-3-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

C21H24O9 (420.142)


Isorhapontin is a stilbenoid and a glycoside. Isorhapontin is a natural product found in Rheum undulatum, Veratrum taliense, and other organisms with data available.

   

Antheraxanthin A

6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C40H56O3 (584.4229)


Antheraxanthin a is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Antheraxanthin a is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Antheraxanthin a can be found in herbs and spices, which makes antheraxanthin a a potential biomarker for the consumption of this food product. Antheraxanthin A is found in herbs and spices. Antheraxanthin A is a constituent of Capsicum fruit; potential nutriceutical D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

Sulochrin

Sulochrin

C17H16O7 (332.0896)


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

   

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].

   

Bitertanol

Pesticide6_Bitertanol_C20H23N3O2_1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol

C20H23N3O2 (337.179)


D016573 - Agrochemicals D010575 - Pesticides

   

12-Hydroxyjasmonic acid

{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid

C12H18O4 (226.1205)


An oxo carboxylic acid that is jasmonic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group.

   

Cytidine 2',3'-cyclic phosphate

4-amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidin-2(1H)-one

C9H12N3O7P (305.0413)


   

Levulose

(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

C6H12O6 (180.0634)


D-Fructose (D(-)-Fructose) is a naturally occurring monosaccharide found in many plants. D-Fructose (D(-)-Fructose) is a naturally occurring monosaccharide found in many plants.

   

Quizalofop-P-tefuryl

Quizalofop-P-tefuryl

C22H21ClN2O5 (428.1139)


   

4-Coumaryl alcohol

trans-3-(4-hydroxyphenyl)-2-propenoic acid

C9H10O2 (150.0681)


4-coumaryl alcohol, also known as 4-hydroxycinnamyl alcohol or 4-coumaric acid, (E)-isomer, is a member of the class of compounds known as cinnamyl alcohols. Cinnamyl alcohols are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 4-coumaryl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-coumaryl alcohol can be synthesized from (E)-cinnamyl alcohol. 4-coumaryl alcohol is also a parent compound for other transformation products, including but not limited to, trans-coumaryl acetate, p-hydroxyphenyl lignin, and 4-hydroxy cinnamyl alcohol diacetate. 4-coumaryl alcohol can be found in a number of food items such as lemon balm, ginseng, red raspberry, and feijoa, which makes 4-coumaryl alcohol a potential biomarker for the consumption of these food products. 4-coumaryl alcohol can be found primarily in human testes tissue. Paracoumaryl alcohol, also called p-coumaryl alcohol, 4-coumaryl alcohol, 4-hydroxycinnamyl alcohol, or 4-(3-hydroxy-1-propenyl)phenol, is a phytochemical, one of the monolignols. It is synthesized via the phenylpropanoid biochemical pathway. When polymerized, p-coumaryl alcohol forms lignin or lignans . 4-Coumaryl alcohol (CAS: 3690-05-9), also known as p-coumaryl alcohol or 4-hydroxycoumarin, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. Outside of the human body, 4-Coumaryl alcohol has been detected, but not quantified in, several different foods, such as loquats, sweet basils, capers, red algae, and squashberries. This could make 4-coumaryl alcohol a potential biomarker for the consumption of these foods. 4-Coumaryl alcohol is a substrate for NAD(P)H dehydrogenase 1. D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants D000890 - Anti-Infective Agents

   

Paramethasone

(1S,2R,8S,10S,11S,13R,14R,15S,17S)-8-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

C22H29FO5 (392.1999)


A glucocorticoid with the general properties of corticosteroids. It has been used by mouth in the treatment of all conditions in which corticosteroid therapy is indicated except adrenal-deficiency states for which its lack of sodium-retaining properties makes it less suitable than hydrocortisone with supplementary fludrocortisone. (From Martindale, The Extra Pharmacopoeia, 30th ed, p737) H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

   

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

   

Sulfite

Sulfuric(IV) acid (H2SO3)

H2O3S (81.9725)


Endogenous sulfite is generated as a consequence of the bodys normal processing of sulfur-containing amino acids. Sulfites occur as a consequence of fermentation and also occur naturally in a number of foods and beverages. As food additives, sulfiting agents were first used in 1664 and have been approved in the United States since the 1800s. Sulfite is an allergen, a neurotoxin, and a metabotoxin. An allergen is a compound that causes allergic reactions such as wheezing, rash, or rhinitis. A neurotoxin is a substance that causes damage to nerves or brain tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. As an allergen, sulfite is known to induce asthmatic reactions. Sulfite sensitivity occurs most often in asthmatic adults (predominantly women), but it is also occasionally reported in preschool children. Adverse reactions to sulfites in nonasthmatics are extremely rare. Asthmatics who are steroid-dependent or who have a higher degree of airway hyperreactivity may be at greater risk of experiencing a reaction to sulfite-containing foods. Sulfite sensitivity reactions vary widely, ranging from no reaction to severe. The majority of reactions are mild. These manifestations may include dermatologic, respiratory, or gastrointestinal signs and symptoms. The precise mechanisms of the sensitivity responses have not been completely elucidated: inhalation of sulfur dioxide (SO2) generated in the stomach following ingestion of sulfite-containing foods or beverages, a deficiency in a mitochondrial enzyme, and an IgE-mediated immune response have all been implicated. Exogenously supplied sulfite is detoxified by the enzyme sulfite oxidase. Sulfite oxidase (EC 1.8.3.1) is 1 of 3 enzymes in humans that require molybdenum as a cofactor. Under certain circumstances, chronically high levels of sulfite can lead to serious neurotoxicity. Sulfite oxidase deficiency (also called molybdenum cofactor deficiency) is a rare autosomal inherited disease that is typified by high concentrations of sulfite in the blood and urine. It is characterized by severe neurological symptoms such as untreatable seizures, attenuated growth of the brain, and mental retardation. It results from defects in the enzyme sulfite oxidase, which is responsible for the oxidation of sulfite to sulfate. This sulfite to sulfate reaction is the final step in the degradation of sulfur-containing metabolites (including the amino acids cysteine and methionine). The term "isolated sulfite oxidase deficiency" is used to define the deficiency caused by mutations in the sulfite oxidase gene. This differentiates it from another version of sulfite oxidase deficiency that is due to defects in the molybdenum cofactor biosynthetic pathway (with mutations in the MOCS1 or MOCS2 genes). Isolated sulfite oxidase deficiency is a rare but devastating neurologic disease that usually presents in early infancy with seizures and alterations in muscle tone (PMID: 16234925, 16140720, 8586770). Sulfite oxidase deficiency (as caused by MOCS1 or MOCS2) may be treated with cPMP, a precursor of the molybdenum cofactor (PMID: 20385644). The mechanism behind sulfite neurotoxicity appears to be related to its ability to bind and inhibit glutamate dehydrogenase (GDH). Inhibition of GDH leads to a decrease in alpha-ketoglutarate and a diminished flux through the tricarboxylic acid cycle. This is accompanied by a decrease in NADH through the mitochondrial electron transport chain, which leads to a decrease in mitochondrial membrane potential and in ATP synthesis. Since glutamate is a major metabolite in the brain, inhibition of GDH by sulfite appears to contribute to neural damage characteristic of sulfite oxidase deficiency in human infants (PMID: 15273247). The hydrogen sulfite, or bisulfite, ion is the ion HSO3-. It is the conjugate base of sulfurous acid, H2SO3. Bisulfite has long been recognized as a reagent to react with organic compound... Food additive listed on the EAFUS Food Additive Database (Jan. 2001)

   

3-Hydroxy-2-oxoindole

1,3-Dihydro-3-hydroxy-2H-indol-2-one

C8H7NO2 (149.0477)


3-Hydroxy-2-oxoindole is an oxidized indole derivative. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 3-hydroxy-2-oxoindole is a naturally occurring indole metabolite found in human urine (PMID: 11722560). It is a reduced form of the more abundant naturally occurring indole metabolite known as isatin (which is derived from the gut microbial metabolism of tryptophan). 3-hydroxy-2-oxoindole is generated via the activity of the enzyme known as isatin reductase, which is found in the liver and kidney (PMID: 11722560). It exhibits modest monoamine oxidase A and B inhibitory activity. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

   

Sulcatone

6-Methylheptan-5-ene-2-one

C8H14O (126.1045)


Sulcatone, also known as methylheptenone or fema 2707, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Sulcatone is a very hydrophobic methylketone, practically insoluble in water, and relatively neutral. It exists as a clear, colorless liquid. Sulcatone can be found in all eukaryotes, ranging from yeast to plants to humans. Sulcatone has a musty, apple green-bean, and pear-like taste. and a citrus-like lemongrass odor. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. Sulcatone is naturally found in bay leaf, blackberry fruit, sour cherries, cloves, ginger and lavender. In insects and animals, it has a role as an alarm or attractant pheromone. In fact, sulcatone is one of a number of mosquito attractants, especially for those species such as Aedes aegypti with the odor receptor gene Or4 (PMID:25391959 ). Sulcatone is secreted by humans in their sweat and is a compound frequently found in human body odors (but in few other mammals). Sulcoatone is used as a pheromone by ferrets, european badgers, red foxes, treefrogs, bedbugs, wasps and butterflies. Sulcatone is one of several ketones found in Cannabis sativa (PMID:6991645 ). Sulcatone, also known as 6-methylhept-5-en-2-one, is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, sulcatone is considered to be an oxygenated hydrocarbon lipid molecule. Sulcatone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Sulcatone is an apple, bitter, and citrus tasting compound and can be found in a number of food items such as oil palm, winter savory, european plum, and swamp cabbage, which makes sulcatone a potential biomarker for the consumption of these food products. Sulcatone can be found primarily in feces and saliva. Sulcatone exists in all eukaryotes, ranging from yeast to humans. Sulcatone is an endogenous metabolite. Sulcatone is an endogenous metabolite.

   

1-Phenyl-1,2-propanedione

3-Phenyl-2,3-propanedione

C9H8O2 (148.0524)


1-Phenyl-1,2-propanedione is found in coffee and coffee products. 1-Phenyl-1,2-propanedione is present in coffee aroma. 1-Phenyl-1,2-propanedione is a flavouring ingredient. Present in coffee aroma. Flavouring ingredient. 1-Phenyl-1,2-propanedione is found in coffee and coffee products. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2]. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2].

   

Triphosphate

Bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorus

H5O10P3 (257.9096)


Triphosphate is a salt or ester containing three phosphate groups. It is the ionic form of triphosphoric acid, a condensed form of phosphoric acid. Triphosphate is an intermediate in the biosynthesis of folate, the metabolism of purine, the metabolism of porphyrin and chlorophyll, the metabolism of pyrimidine, and the metabolism of thiamine. It is a substrate for transforming protein p21/H-Ras-1, bis(5-adenosyl)-triphosphatase, ectonucleoside triphosphate diphosphohydrolase, DNA polymerase gamma subunit 1, DNA nucleotidylexotransferase, inosine triphosphate pyrophosphatase, cob(I)yrinic acid a,c-diamide adenosyltransferase (mitochondrial), thiamine-triphosphatase, DNA-directed RNA polymerase III 32 kDa polypeptide, and 6-pyruvoyl tetrahydrobiopterin synthase. Compounds such as ATP (adenosine triphosphate) are esters of triphosphoric acid. Polyphosphates are hydrolyzed into smaller units (orthophosphates) in the gut before absorption, which may induce metabolic acidosis. The acute toxicity of polyphosphonates is low as the lowest LD50 after oral administration is > 1,000 mg/kg body weight. Polyphosphates are moderately irritating to skin and mucous membrane because of their alkalinity. No mutagenic potential was observed when TTP was tested in a Salmonella/microsome assay (Ames test) and in a chromosomal aberration assay in vitro using a Chinese hamster fibroblast cell line (Ishidate et al. 1984). Tetrasodium pyrophosphate was not mutagenic in an in vitro assay using S. cerevisiae strains and S. typhimurium strains with and without the addition of mammalian metabolic activation preparations (IPCS 1982). Reproduction studies in three generations of rats on diets with 0.5\\% TTP were performed. TTP had no effects on fertility or litter size, or on growth or survival on offspring (Hodge 1964). Triphosphoric acid, also tripolyphosphoric acid, with formula H5P3O10, is a condensed form of phosphoric acid. In polyphosphoric acids, it is the next after pyrophosphoric acid, H4P2O7, also called diphosphoric acid. Compounds such as ATP (adenosine triphosphate) are esters of triphosphoric acid. [Wikipedia]

   

Nocardicin A

1-Azetidineacetic acid

C23H24N4O9 (500.1543)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

   

Dihydroxyfumaric acid

2-Butenedioic acid,2,3-dihydroxy-, (2E)-

C4H4O6 (148.0008)


Dihydroxyfumaric acid is a known generator of superoxide anions and by hydroxyl free radicals. Dihydroxyfumarate exposure can cause insulin inhibitory effects. It can spontaneously convert to hydroxypyruvate or to oxaloglycolate. [HMDB] Dihydroxyfumaric acid is a known generator of superoxide anions and by hydroxyl free radicals. Dihydroxyfumarate exposure can cause insulin inhibitory effects. It can spontaneously convert to hydroxypyruvate or to oxaloglycolate.

   

Formylmethanofuran

7-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[4-[[5-(formamidomethyl)-3-furyl]methoxy]phenyl]ethylamino]-4-oxo-butyl]amino]-4-oxo-butyl]amino]-7-oxo-heptane-1,3,4-tricarboxylic acid

C35H44N4O16 (776.2752)


   

Allophanic acid

Urea-1-carboxylic acid

C2H4N2O3 (104.0222)


   

Streptidine 6-phosphate

2,4-bis[(diaminomethylidene)amino]-3,5,6-trihydroxycyclohexyl dihydrogen phosphate

C8H19N6O7P (342.1053)


   

18-Hydroxycorticosterone

(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

C21H30O5 (362.2093)


18-Hydroxycorticosterone is a corticosteroid and a derivative of corticosterone. If it is present in sufficiently high concentrations, it can lead to serious electrolyte imbalances (an electrolyte toxin). 18-Hydroxycorticosterone serves as an intermediate in the synthesis of aldosterone by the enzyme aldosterone synthase in the zona glomerulosa. Chronically high levels of 18-hydroxycorticosterone are associated with at least three inborn errors of metabolism including adrenal hyperplasia type V, corticosterone methyl oxidase I deficiency, and corticosterone methyl oxidase II deficiency. Each of these conditions is characterized by excessive amounts of sodium being released in the urine (salt wasting), along with insufficient release of potassium in the urine, usually beginning in the first few weeks of life. This imbalance leads to low levels of sodium and high levels of potassium in the blood (hyponatremia and hyperkalemia, respectively). Individuals with corticosterone methyloxidase deficiency can also have high levels of acid in the blood (metabolic acidosis). Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). The hyponatremia, hyperkalemia, and metabolic acidosis associated with corticosterone methyloxidase deficiency can cause nausea, vomiting, dehydration, low blood pressure, extreme tiredness (fatigue), and muscle weakness. 11 beta,18,21-Trihydroxypregn-4-ene-3,20-dione. 18-Hydroxycorticosterone is a derivative of corticosterone. It serves as an intermediate in the synthesis of aldosterone by the enzyme aldosterone synthase in the zona glomerulosa. [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

Dimethylaniline-N-oxide

N,N-dimethylbenzeneamine oxide

C8H11NO (137.0841)


Dimethylaniline-N-oxide is a substrate for Dimethylaniline monooxygenase 4, Dimethylaniline monooxygenase 3, Dimethylaniline monooxygenase 1, Dimethylaniline monooxygenase 5, Putative dimethylaniline monooxygenase 6 and Dimethylaniline monooxygenase 2. [HMDB]. Dimethylaniline-N-oxide is found in many foods, some of which are lemon thyme, star anise, chinese mustard, and gooseberry. Dimethylaniline-N-oxide is a substrate for Dimethylaniline monooxygenase 4, Dimethylaniline monooxygenase 3, Dimethylaniline monooxygenase 1, Dimethylaniline monooxygenase 5, Putative dimethylaniline monooxygenase 6 and Dimethylaniline monooxygenase 2.

   

dXTP

[[(2R,3S,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H15N4O14P3 (507.9798)


   

Uridine 3'-monophosphate

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

C9H13N2O9P (324.0359)


Uridine 3-monophosphate (3-UMP) belongs to the class of compounds called pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Uridine 3-monophosphate has been identified in the human placenta (PMID: 32033212). COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Tauropine

2-(2-sulfoethylamino)propanoic acid

C5H11NO5S (197.0358)


A derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen.

   

globomycin

globomycin

C32H57N5O9 (655.4156)


D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors

   

Benzene oxide

7-oxabicyclo[4.1.0]hepta-2,4-diene

C6H6O (94.0419)


   

Aristolochene

(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene 7betaH-eremophila-9,11-diene

C15H24 (204.1878)


   

Cyclopentanol

Cyclopentyl alcohol

C5H10O (86.0732)


Cyclopentanol, also known as cyclopentyl alcohol or hydroxycyclopentane, is a member of the class of compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group. Cyclopentanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Cyclopentanol can be found in a number of food items such as walnut, cashew nut, cauliflower, and linden, which makes cyclopentanol a potential biomarker for the consumption of these food products.

   

Eicosanoyl-CoA

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

C41H74N7O17P3S (1061.4075)


Eicosanoyl-CoA is an intermediate metabolite in the synthesis of phosphatidic acid, a substrate of lysophosphatidic acid acyltransferase with high specificity as an acyl donor. Cells and membranes of mammalian cells synthesize their glycerophospholipids and triglycerides to maintain the cellular integrity and to provide energy for cellular functions. The phospholipids are synthesized de novo in cells through an evolutionary conserved process involving serial acylations of glycerol-3-phosphate. Several isoforms of the enzyme 1-acylglycerol-3-phosphate-O-acyltransferase (EC 2.3.1.51, AGPAT) acylate lysophosphatidic acid at the sn-2 position to produce phosphatidic acid. Bile acid-CoA:amino acid N-acyltransferase (EC 2.3.1.65, BACAT) catalyzes the conjugation of bile acids to glycine and taurine for excretion into bile and can utilize Eicosanoyl-CoA as an acyl donor as well; this may play important roles in protection against toxicity by accumulation of unconjugated bile acids and non-esterified very long-chain fatty acids. (PMID: 17535882, 12810727) [HMDB] Eicosanoyl-CoA is an intermediate metabolite in the synthesis of phosphatidic acid, a substrate of lysophosphatidic acid acyltransferase with high specificity as an acyl donor. Cells and membranes of mammalian cells synthesize their glycerophospholipids and triglycerides to maintain the cellular integrity and to provide energy for cellular functions. The phospholipids are synthesized de novo in cells through an evolutionary conserved process involving serial acylations of glycerol-3-phosphate. Several isoforms of the enzyme 1-acylglycerol-3-phosphate-O-acyltransferase (EC 2.3.1.51, AGPAT) acylate lysophosphatidic acid at the sn-2 position to produce phosphatidic acid. Bile acid-CoA:amino acid N-acyltransferase (EC 2.3.1.65, BACAT) catalyzes the conjugation of bile acids to glycine and taurine for excretion into bile and can utilize Eicosanoyl-CoA as an acyl donor as well; this may play important roles in protection against toxicity by accumulation of unconjugated bile acids and non-esterified very long-chain fatty acids. (PMID: 17535882, 12810727).

   

beta-Alanopine

N-(D-1-Carboxyethyl)-beta-alanine

C6H11NO4 (161.0688)


   

2-Maleylacetate

(2Z)-4-oxohex-2-enedioic acid

C6H6O5 (158.0215)


This compound belongs to the family of Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain

   

Diethyl sulfide

1-(Ethylsulphanyl)ethane

C4H10S (90.0503)


Diethyl sulfide is found in alcoholic beverages. Diethyl sulfide is a food additive listed in the EAFUS food Additive Database (Jan 2001). Diethyl sulfide is found in various foods and brandies. Diethyl sulfide is a food flavour ingredient. Diethyl sulfide is a clear, flammable chemical compound with a pungent garlic-like odor. It has the chemical formula C4H10S. It is prepared by treating ethanol with concentrated sulfuric acid, partially neutralizing the new solution with sodium carbonate, then distilling the resulting sodium ethyl sulfate in a solution containing potassium sulfide Food additive listed in the EAFUS Food Additive Database (Jan 2001). Found in various foods and brandies. Food flavour ingredient

   

Uridine 2',3'-cyclic phosphate

1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

C9H11N2O8P (306.0253)


Uridine 2,3-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugars hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3 end of mRNAs and other small RNAs. Uridine 2,3-cyclic phosphate is a substrate for the enzyme 2,3-cyclic nucleotide-3-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2,3-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. [HMDB] Uridine 2,3-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugars hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3 end of mRNAs and other small RNAs. Uridine 2,3-cyclic phosphate is a substrate for the enzyme 2,3-cyclic nucleotide-3-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2,3-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.

   

3-Chloroalanine

3-Chloro-D-alanine

C3H6ClNO2 (123.0087)


   

6-Methylsalicylic acid

2-HYDROXY-6-METHYLBENZOIC ACID

C8H8O3 (152.0473)


A monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates

   

Acetone cyanohydrin

2-Hydroxy-2-methylpropanenitrile

C4H7NO (85.0528)


Acetone cyanohydrin, also known as 2-hydroxyisobutyronitrile or 2-methyllactonitrile, is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Acetone cyanohydrin is soluble (in water) and a very weakly acidic compound (based on its pKa). Acetone cyanohydrin can be found in a number of food items such as burdock, sweet marjoram, rice, and garland chrysanthemum, which makes acetone cyanohydrin a potential biomarker for the consumption of these food products. Acetone cyanohydrin is a non-carcinogenic (not listed by IARC) potentially toxic compound. Acetone cyanohydrin (ACH) is an organic compound used in the production of methyl methacrylate, the monomer of the transparent plastic polymethyl methacrylate (PMMA), also known as acrylic. (Wikipedia)

   

Uridine 2'-phosphate

{[(2R,3R,4R,5R)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

C9H13N2O9P (324.0359)


Uridine 2- phosphate is a product of the decylclization reaction carried out by the enzyme 2,3-cyclic nucleotide-3-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses Uridine 2,3-cyclic phosphate to Uridine 2-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2,3-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. [HMDB] Uridine 2- phosphate is a product of the decylclization reaction carried out by the enzyme 2,3-cyclic nucleotide-3-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses Uridine 2,3-cyclic phosphate to Uridine 2-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2,3-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.

   

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

   

N-Benzoylanthranilic acid

2-[(Phenylcarbonyl)amino]benzoic acid

C14H11NO3 (241.0739)


N-Benzoylanthranilic acid is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

   

10-Formyldihydrofolate

(2S)-2-[(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}phenyl)formamido]pentanedioic acid

C20H21N7O7 (471.1502)


10-Formyldihydrofolate is a folate compound that has not been found as a component of intracellular folates in normal tissues but has been identified in the cytosol of methotrexate (MTX)-treated MCF-7 breast cancer cells and normal human myeloid precursor cells. The origin of 10-formyldihydrofolate remains an enigma. Its appearance only in the extracts from MTX-treated cells is not consistent with a simple oxidation of lO-formyl-H4folate during the extraction procedure. This, however, does not exclude the occurrence of spontaneous oxidation of 10-formyl-H4folate within the intact cells prior to the folate extraction. (PMID: 3366769) [HMDB] 10-formyldihydrofolate is a folate compound that has not been found as a component of intracellular folates in normal tissues but has been identified in the cytosol of methotrexate (MTX)-treated MCF-7 breast cancer cells and normal human myeloid precursor cells. The origin of 10-formyldihydrofolate remains an enigma. Its appearance only in the extracts from MTX-treated cells is not consistent with a simple oxidation of lO-formyl-H4folate during the extraction procedure. This, however, does not exclude the occurrence of spontaneous oxidation of 10-formyl-H4folate within the intact cells prior to the folate extraction. (PMID: 3366769).

   

2-Amino-acetoacetate

2-amino-3-oxobutanoic acid

C4H7NO3 (117.0426)


   

2-Keto-6-aminocaproate

alpha-keto-epsilon-Aminohexanoic acid

C6H11NO3 (145.0739)


2-Keto-6-aminocaproate is an intermediate in lysine degradation and can be formed from L-lysine. L-Lysine is an essential amino-acid that is a necessary building block for all protein in the body. L-Lysine plays a major role in calcium absorption; building muscle protein; recovering from surgery or sports injuries; and the bodys production of hormones, enzymes, and antibodies. L-Lysine can be converted to 2-keto-6-aminocaproate via the enzyme L-lysine alpha-oxidase. 2-Keto-6-aminocaproate can spontaneously decarboxylate to 5-aminovalerate in the presence of the reaction product, hydrogen peroxide. It can also be spontaneously converted in solution to its cyclic form delta-piperideine-2-carboxylate. This has been demonstrated in vitro in the presence of catalase, which splits hydrogen peroxide. [HMDB] 2-Keto-6-aminocaproate is an intermediate in lysine degradation and can be formed from L-lysine. L-Lysine is an essential amino-acid that is a necessary building block for all protein in the body. L-Lysine plays a major role in calcium absorption; building muscle protein; recovering from surgery or sports injuries; and the bodys production of hormones, enzymes, and antibodies. L-Lysine can be converted to 2-keto-6-aminocaproate via the enzyme L-lysine alpha-oxidase. 2-Keto-6-aminocaproate can spontaneously decarboxylate to 5-aminovalerate in the presence of the reaction product, hydrogen peroxide. It can also be spontaneously converted in solution to its cyclic form delta-piperideine-2-carboxylate. This has been demonstrated in vitro in the presence of catalase, which splits hydrogen peroxide.

   

6-deoxyerythronolide B

6-deoxyerythronolide B

C21H38O6 (386.2668)


   

Tiglyl-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-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

C26H42N7O17P3S (849.1571)


Tiglyl-CoA is a metabolite in the degradation of isoleucine to propionic acid pathway. A defect in the conversion of tiglyl-CoA to alpha-methyl-beta-hydroxybutyryl-CoA, results in episodic abdominal pain and acidosis in patients with Tiglic acidemia (OMIM 275190). Tiglyl-CoA is a metabolite in the degradation of isoleucine to propionic acid pathway.

   

Deoxy-5-methylcytidylate

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

C10H16N3O7P (321.0726)


   

Leucopelargonidin

(2R,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

C15H14O6 (290.079)


Leucopelargonidin (CAS: 520-17-2) is a colourless chemical compound belonging to the family of leucoanthocyanidins. Leucoanthocyanidins are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions. Leucopelargonidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Leucopelargonidin can be found in a number of food items such as narrowleaf cattail, pepper (C. pubescens), macadamia nut (M. tetraphylla), and abiyuch, which makes leucopelargonidin a potential biomarker for the consumption of these food products (FooDB). Leucopelargonidin can also be found in Albizia lebbeck (East Indian walnut), in the fruit of Anacardium occidentale (cashew), in the fruit of Areca catechu (Areca nut), in the fruit of Hydnocarpus wightiana (Hindi Chaulmoogra), in the rhizome of Rumex hymenosepalus (Arizona dock), in Zea Mays (corn), and in Ziziphus jujuba (Chinese date) (Wikipedia).

   

5alpha-Cholest-8-en-3beta-ol

(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

C27H46O (386.3548)


5a-Cholest-8-en-3b-ol is a normal human metabolite and an intermediate of cholesterol synthesis. The concentrations of zymostenol are higher, both in serum and bile of patients with cerebrotendinous xanthomatosis, compared to controls or in patients with cerebrotendinous xanthomatosis treated with chenodeoxycholic acid. Kidney transplant recipients had lower serum zymostenol when compared to controls. During consumption of plant stanol ester spread by hypercholesterolemic children, plant sterols in the plasma decrease and cholesterol precursor sterols such as zymostenol increase. (PMID: 15736111, 16709621, 16477216, 12756385) [HMDB]. 5a-Cholest-8-en-3b-ol is found in many foods, some of which are chinese water chestnut, garden tomato, calabash, and cassava. 5alpha-Cholest-8-en-3beta-ol, also known as zymostenol, is a normal human metabolite and an intermediate of cholesterol synthesis. The concentrations of zymostenol are higher, both in the serum and bile of patients with cerebrotendinous xanthomatosis, compared to controls or in patients with cerebrotendinous xanthomatosis treated with chenodeoxycholic acid. Kidney transplant recipients had lower serum zymostenol when compared to controls. During consumption of plant stanol ester spread by hypercholesterolemic children, plant sterols in the plasma decreased and cholesterol precursor sterols such as zymostenol increased (PMID: 15736111, 16709621, 16477216, 12756385).

   

4-Hydroxyaminoquinoline N-oxide

4-Quinolinamine, N-hydroxy-, 1-oxide

C9H8N2O2 (176.0586)


D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

   

D-myo-Inositol 1,3-bisphosphate

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

C6H14O12P2 (339.9961)


D-myo-Inositol 1,3-bisphosphate, also known as inositol 1,3-diphosphate, 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 1,3-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-myo-Inositol 1,3-bisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate through the action of the enzyme type II inositol 3,4-bisphosphate 4-phosphatase. The enzyme phosphatidylinositol 3-kinase (EC 2.7.1.137) catalyzes the production of this metabolite from 1-phosphatidyl-D-myo-inositol. D-myo-Inositol 1,3-bisphosphate is an intermediate in inositol phosphate metabolism. 1D-Myo-inositol 1,3-bisphosphate is an intermediate in inositol phosphate metabolism. The enzyme phosphatidylinositol 3-kinase [EC:2.7.1.137] catalyzes the production of this metabolite from 1-Phosphatidyl-D-myo-inositol. [HMDB]

   

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]

   

4-Carboxy-4-hydroxy-2-oxoadipate

2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

C7H8O8 (220.0219)


   

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).

   

Ac-Phe-3,5-diiodo-Tyr-OH

N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine

C20H20I2N2O5 (621.9462)


   

L-L-Homoglutathione

2-amino-4-[(Z)-{1-[(Z)-(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl]butanoic acid

C11H19N3O6S (321.0995)


L-l-homoglutathione is a member of the class of compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. L-l-homoglutathione is practically insoluble (in water) and a moderately acidic compound (based on its pKa). L-l-homoglutathione can be found in pulses, which makes L-l-homoglutathione a potential biomarker for the consumption of this food product. L-L-Homoglutathione is found in pulses. L-L-Homoglutathione occurs in seeds of various legume

   

Diketogulonic acid

(4R,5S)-2,3-Dioxo-4,5,6-trihydroxyhexanoic acid

C6H8O7 (192.027)


Diketogulonic acid (DKG) is a metabolite of the degradation of vitamin C, the nonenzymatic hydrolysis-product of dehydroascorbate. Dehydroascorbate can be reduced back to ascorbate or hydrolyzed to DKG; the latter reaction is irreversible and DKG is devoid of antiscorbutic activity. The degradation pathway of vitamin C continues to produce l-erythrulose and oxalate as final products. DKG appears in human urine and represents approximately 20\\% of the vitamin C by-products (oxalate being approximately 44\\% and dehydroascorbate 20\\%). A major catabolic event in man is the cleavage of the molecule (presumably a spontaneous cleavage of DKG) between C2 and C3, with little if any decarboxylation. The oxalate formed in this way may contribute to the formation of kidney stones in susceptible individuals. However, the association between ascorbate supplementation and increased risk of kidney stone formation remains a matter of controversy. (PMID: 16698813, 17222174)

   

2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine

N-(2,4-diamino-1,6-dihydro-6-oxo-5-Pyrimidinyl)-N-methyl-formamide

C6H9N5O2 (183.0756)


2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine is a methylated derivative of 2,6-Diamino-4-hydroxy-5-N-formamidopyrimidine or FapyGua. It is produced by DNA-formamidopyrimidine glycosylase (EC 3.2.2.23). This enzyme catalyzes the hydrolysis of DNA containing ring-opened 7-methylguanine residues, releasing 2,6-diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine. More specifically, this enzyme catalyzes the removal of oxidized purine bases by cleaving the N-C1 glycosidic bond between the oxidized purine and the deoxyribose sugar. The reaction involves the formation of a covalent enzyme substrate intermediate. Release of the enzyme and free base by a beta-elimination or a beta, gamma-elimination mechanism results in the cleavage of the DNA backbone 3 of the apurinic (AP) site. The presence of this compound in urine is indicative of oxidative damage to DNA (oxidized purine base lesions) [HMDB] 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine is a methylated derivative of 2,6-Diamino-4-hydroxy-5-N-formamidopyrimidine or FapyGua. It is produced by DNA-formamidopyrimidine glycosylase (EC 3.2.2.23). This enzyme catalyzes the hydrolysis of DNA containing ring-opened 7-methylguanine residues, releasing 2,6-diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine. More specifically, this enzyme catalyzes the removal of oxidized purine bases by cleaving the N-C1 glycosidic bond between the oxidized purine and the deoxyribose sugar. The reaction involves the formation of a covalent enzyme substrate intermediate. Release of the enzyme and free base by a beta-elimination or a beta, gamma-elimination mechanism results in the cleavage of the DNA backbone 3 of the apurinic (AP) site. The presence of this compound in urine is indicative of oxidative damage to DNA (oxidized purine base lesions).

   

4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate

2-[3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C14H21NO14S (459.0683)


   

Psicofuranine

9-D-Psicofuranosyl-6-aminopurine

C11H15N5O5 (297.1073)


   

Dihydrocortisol

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

C21H32O5 (364.225)


Dihydrocortisol is the product of the enzyme steroid 5-beta-reductase (EC 1.3.1.3), which catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone, testosterone, aldosterone, corticosterone, and cortisol to 5-beta-reduced metabolites. A deficiency in this enzyme is associated with a congenital defect in bile acid synthesis (OMIM: 235555). Dihydrocortisol is the substrate of the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.225, 1.1.1.213, 1.3.1.20, 1.1.1.50), and is an intermediate in bile acid biosynthesis, C21-steroid hormone metabolism, androgen and estrogen metabolism, and the metabolism of xenobiotics by cytochrome P450 (KEGG). Dihydrocortisol is the product of the enzyme Steroid 5-beta-reductase [EC 1.3.1.3], which catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone, testosterone, aldosterone, corticosterone and cortisol to 5-beta-reduced metabolites. A deficiency in this enzyme is associated with congenital defect in bile acid synthesis. (OMIM 235555) 5β-Dihydrocortisol, a metabolite of Cortisol, is a potential mineralocorticoid. 5β-Dihydrocortisol can potentiate glucocorticoid activity in raising the intraocular pressure. 5β-Dihydrocortisol causes breast cancer cell apoptosis[1][2][3][4][5].

   

Dihydropteridine

6,7-dihydropteridine

C6H6N4 (134.0592)


Dihydropteridine is a generic compound; the product of the reduction of 5,6,7,8-Tetrahydropteridine, which is catalyzed by 6,7-dihydropteridine reductase (EC 1.5.1.34). (KEGG) This compound is recognised as a cause of tetrahydrobiopterin (BH(4)) deficiency, leading to hyperphenylalaninemia (HPA) and impaired biogenic amine deficiency. (PMID: 14705166). A generic compound; the product of the reduction of 5,6,7,8-Tetrahydropteridine, which is catalyzed by 6,7-dihydropteridine reductase (EC 1.5.1.34). (KEGG) This compound is recognised as a cause of tetrahydrobiopterin (BH(4)) deficiency, leading to hyperphenylalaninemia (HPA) and impaired biogenic amine deficiency. (PMID: 14705166) [HMDB]

   

3-Butyn-1-al

3-Butyn-1-al

C4H4O (68.0262)


3-Butyn-1-al is an intermediate in Butanoate metabolism (KEGG ID C06145). It is the third to last step in the synthesis and degradation of ketone bodies and is converted from 3-Butyn-1-ol via the enzyme alcohol dehydrogenase (acceptor) [EC:1.1.99.8]. It is then converted to 3-Butynoate via the enzyme aldehyde dehydrogenase (NAD+) [EC:1.2.1.3]. 3-Butyn-1-al is an intermediate in Butanoate metabolism (KEGG ID

   

Metanilic acid

3-Aminobenzenesulfonic acid

C6H7NO3S (173.0147)


   

Prostaglandin D1

7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoic acid

C20H34O5 (354.2406)


Prostaglandin D1 is a prostanoid that elicits contractile and relaxant on isolated human pial arteries with small potency. 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: 6091419, 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 D1 is a prostanoid that elicits contractile and relaxant on isolated human pial arteries with small potency. 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: 6091419, 16986207)

   

Leukotriene F4

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C28H44N2O8S (568.2818)


Leukotriene F4 is an intermediate in Arachidonic acid metabolism. Leukotriene F4 is converted from Leukotriene E4 via the enzyme Transferases (EC 2.3.2.-).Leukotrienes 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. Leukotriene F4 is an intermediate in Arachidonic acid metabolism. Leukotriene F4 is converted from Leukotriene E4 via the enzyme Transferases (EC 2.3.2.-).

   

5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole

5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

C18H20Cl2N2O3 (382.0851)


   

beta-Erythroidine

β-Erythroidine

C16H19NO3 (273.1365)


An organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta,gamma- to the lactone carbonyl group instead of alpha,beta-.

   

N-Isopropylammelide

N-Isopropylammelide

C6H10N4O2 (170.0804)


   

4-Chlorobiphenyl

1-Chloro-4-phenyl benzene

C12H9Cl (188.0393)


   

trans-3-Chloroacrylic acid

(2E)-3-chloroprop-2-enoic acid

C3H3ClO2 (105.9822)


This compound belongs to the family of Enones. These are compounds containing the enone functional group, with the structure RC(=O)CR

   

p-Chloroacetophenone

1-(4-Chlorophenyl)ethanone

C8H7ClO (154.0185)


   

Acetohexamide

4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulphonamide

C15H20N2O4S (324.1144)


Acetohexamide is only found in individuals that have used or taken this drug. It is a sulfonylurea hypoglycemic agent that is metabolized in the liver to 1-hydrohexamide. [PubChem]Sulfonylureas such as acetohexamide bind to an ATP-dependent K+ channel on the cell membrane of pancreatic beta cells. This inhibits a tonic, hyperpolarizing outflux of potassium, which causes the electric potential over the membrane to become more positive. This depolarization opens voltage-gated Ca2+ channels. The rise in intracellular calcium leads to increased fusion of insulin granulae with the cell membrane, and therefore increased secretion of (pro)insulin. A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent D007004 - Hypoglycemic Agents

   

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

   

Menadiol

Menadiol bissulfobenzoate

C11H10O2 (174.0681)


Prothrombogenic vitamin Menadiol (Dihydrovitamin K3), a menaquinol analogue, is an electron donor for reversed oxidative phosphorylation in submitochondrial particles[1].

   

Mezlocillin

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

C21H25N5O8S2 (539.1144)


Mezlocillin is only found in individuals that have used or taken this drug. It is a semisynthetic ampicillin-derived acylureido penicillin. It has been proposed for infections with certain anaerobes and may be useful in inner ear, bile, and CNS infections. [PubChem]By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, mezlocillin 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 mezlocillin 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

   

Pipecuronium

Pipecuronium

C35H62N4O4+2 (602.4771)


D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C66886 - Nicotinic Antagonist D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists

   

Propoxycaine

2-(Diethylamino)ethyl 4-amino-2-propoxybenzoic acid

C16H26N2O3 (294.1943)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

   

Thial-1-Propene-1-thiol S-oxide

Thial-1-Propene-1-thiol S-oxide

C3H6OS (90.0139)


Lachrymatory factor of onion (Allium cepa). Thial-1-Propene-1-thiol S-oxide is found in garden onion and onion-family vegetables. Thial-1-Propene-1-thiol S-oxide is found in garden onion. Lachrymatory factor of onion (Allium cepa).

   

Asitribin

3-(13-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one

C37H66O7 (622.4808)


Asiminacin is found in fruits. Asiminacin is a constituent of Asimina triloba (pawpaw) and Annona squamosa (sugar apple). Constituent of the seeds of Asimina triloba (pawpaw). Asitribin is found in fruits.

   
   

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.

   

Precocene II

6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran

C13H16O3 (220.1099)


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

   

Affinine

17-Hydroxyvobasan-3-one

C20H24N2O2 (324.1838)


   

Sorgolactone

3-methyl-5-{[(3Z)-8-methyl-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,8bH-indeno[1,2-b]furan-3-ylidene]methoxy}-2,5-dihydrofuran-2-one

C18H20O5 (316.1311)


Sorgolactone is found in cereals and cereal products. Sorgolactone is isolated from the roots of Sorghum bicolor (sorghum) (genuine host plant for Striga species) Strigolactones are plant hormones that have been implicated in inhibition of shoot branching. Strigolactones are carotenoid-derived and trigger germination of parasitic plant seeds (for example striga from which they gained their name) and stimulate symbiotic mycorrhizal fungi. Strigolactones contain a labile ether bond that is easily hydrolysed in the rhizosphere meaning that there is a large concentration gradient between areas near the root and those further away. Isolated from the roots of Sorghum bicolor (sorghum) (genuine host plant for Striga subspecies)

   

Strigol

5-{[(3E)-5-hydroxy-8,8-dimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,8bH-indeno[1,2-b]furan-3-ylidene]methoxy}-3-methyl-2,5-dihydrofuran-2-one

C19H22O6 (346.1416)


Strigol is found in corn. Strigol is a constituent of the root of Gossypium hirsutum (cotton) Strigolactones are plant hormones that have been implicated in inhibition of shoot branching. Strigolactones are carotenoid-derived and trigger germination of parasitic plant seeds (for example striga from which they gained their name) and stimulate symbiotic mycorrhizal fungi. Strigolactones contain a labile ether bond that is easily hydrolysed in the rhizosphere meaning that there is a large concentration gradient between areas near the root and those further away. Constituent of the root of Gossypium hirsutum (cotton)

   

tinyatoxin

Daphnetoxin, 6,7-deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)-, 20-(4-hydroxybenzeneacetate)

C36H38O8 (598.2567)


A heteropentacyclic compound found in Euphorbia poissonii with molecular formula C36H38O8. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1).

   

Marckine

1H-Pyrido[3,4-b]indol-6-ol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro- 9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]- 2,3,4,9-tetrahydro-, (1R)-

C29H37N3O3 (475.2835)


   

Carnegine

(+-)-Carnegine

C13H19NO2 (221.1416)


   

Melampodin A

methyl (2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate

C21H24O9 (420.142)


   

Plenolin

(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[7,6-d]furan-2,8-quinone

C15H20O4 (264.1362)


   

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.

   

Hernandulcin

6-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methylcyclohex-2-en-1-one

C15H24O2 (236.1776)


Hernandulcin is a constituent of Lippia dulcis leaves and flowers. Natural sweetener more than 1000 times sweeter than sucrose Hernandulcin is a sesquiterpene with the molecular formula C15H24O2. By slightly modifying the compound, researchers have identified the two chemical groups which caused the sweet taste - the carbonyl group, and the hydroxyl group. The structure of hernandulcin is very simple, and after a panel of volunteers tasted hernandulcin, it was determined that it was 1,000 times sweeter than sugar. Hernandulcin also has a bitter aftertaste, and does not cause tooth decay, which would make it a good candidate for a mouthwash. Hernandulcin is an intensely sweet chemical compound gained from the chiefly Mexican and South American plant Lippia dulcis. Constituent of Lippia dulcis leaves and flowers. Natural sweetener more than 1000 times sweeter than sucrose

   

trichodermin

(4beta,12R)-12,13-epoxytrichothec-9-en-4-yl acetate

C17H24O4 (292.1675)


A tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins

   

Acetone oxime

N-(propan-2-ylidene)hydroxylamine

C3H7NO (73.0528)


   

Pollinastanol

12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

C28H48O (400.3705)


Pollinastanol is found in dandelion. Pollinastanol is isolated from Smilax medica (Sarsaparilla

   

Resiniferonol

Resiniferonol

C20H28O6 (364.1886)


   

Mesuaxanthone B

1,5,6-Trihydroxyxanthone

C13H8O5 (244.0372)


A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 5 and 6.

   

2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one

2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one; 5,6,3,4-Tetrahydroxy-7-methoxyflavone; 6-Hydroxyluteolin-7-methyl ether

C16H12O7 (316.0583)


Pedalitin is a tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3,-4,-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone. Pedalitin is a natural product found in Teucrium hircanicum, Tanacetum vulgare, and other organisms with data available. A tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3,-4,-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is found in fats and oils. 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is isolated from Sesamum indicum (sesame Isolated from Sesamum indicum (sesame). 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is found in fats and oils and sesame.

   

Allosedamine

(-)-Sedamine

C14H21NO (219.1623)


   
   

Dihydroconiferyl alcohol

3-(4-hydroxy-3-methoxyphenyl)-propan-1-ol

C10H14O3 (182.0943)


Dihydroconiferyl alcohol, also known as 3-(4-guaiacyl)propanol or 3-(4-hydroxy-3-methoxyphenyl)-propan-1-ol, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Dihydroconiferyl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydroconiferyl alcohol can be found in lettuce and romaine lettuce, which makes dihydroconiferyl alcohol a potential biomarker for the consumption of these food products. Dihydroconiferyl alcohol is a cell division factor that can be found in pring sap of Acer pseudoplatanus L. Dihydroconiferyl alcohol can stimulate growth of soybean callus[1].

   

5-Demethoxydeoxypodophyllotoxin

5-Demethoxydeoxypodophyllotoxin

C21H20O6 (368.126)


D009676 - Noxae > D003603 - Cytotoxins D000970 - Antineoplastic Agents

   

Vertine

Cryogenine; Lythran-12-one, 4,5-dimethoxy-2-hydroxy-, (10-alpha)-; Vertine

C26H29NO5 (435.2046)


A quinolizidine alkaloid isolated from the flowering plant Heimia salicifolia and exhibits anti-inflammatory properties.

   

Mycosporine

SCHEMBL19129760

C11H19NO6 (261.1212)


   

Flindersiamine

8-Methoxy-6,7-methylenedioxydictamnine

C14H11NO5 (273.0637)


   

Maculine

1,3-Dioxolo(4,5-g)furo(2,3-b)quinoline, 9-methoxy-

C13H9NO4 (243.0532)


   

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

   

m-Fluoroaniline

m-Fluoroaniline

C6H6FN (111.0484)


   

MC-338

2,4,6-Trichlorophenyl 4-nitrophenyl ether

C12H6Cl3NO3 (316.9413)


   

Preforan

Benzene,2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)-

C13H7F3N2O5 (328.0307)


   

S-(p-Azidophenacyl)glutathione

S-(4-Azidophenacyl)glutathione; S-(p-Azidophenacyl)glutathione

C18H22N6O7S (466.1271)


   

Chromotropic acid

4,5-Dihydroxy-2,7-naphthalenedisulfonic acid

C10H8O8S2 (319.9661)


   

BQ 485

N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan

C35H44N6O5 (628.3373)


   

N-Hydroxymethyl-N-methylformamide

N-(hydroxymethyl)-N-methylformamide

C3H7NO2 (89.0477)


   

omega-COOH-LTE4NAc

omega-Carboxy-N-acetyl-LTE4; (7E,9E,11Z,14Z)-(5S,6R)-6-((N-Acetyl)cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraen-1,20-dioate; omega-COOH-LTE4NAc

C25H37NO8S (511.224)


   

SB-200646

N-(1-Methyl-5-indolyl)-N-(3-pyridyl)urea

C15H14N4O (266.1168)


   

R-Soterenol

N-[2-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide

C12H20N2O4S (288.1144)


C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator

   

Ethylketocyclazocine

Ethylketocyclazocine

C19H25NO2 (299.1885)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

   

Gibberellin A14

Gibberellin A14

C20H28O5 (348.1937)


   

avermectin B2a

Antibiotic C 076B2a

C48H74O15 (890.5027)


   

p-coumaroyltriacetic acid lactone

p-coumaroyltriacetic acid lactone

C15H12O5 (272.0685)


   

Yemenine A

O-Demethylcrinamine 3-acetate

C18H19NO5 (329.1263)


   
   
   
   
   
   

Homochelidonine

(+/-)-Homochelidonine

C21H23NO5 (369.1576)


   

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.

   

Lagosin

Fungichromin

C35H58O12 (670.3928)


G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AA - Antibiotics Same as: D01829

   

FT-0669272

11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 17-butyrate, 21-propionate

C28H40O7 (488.2774)


D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AB - Corticosteroids, moderately potent (group ii) C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000893 - Anti-Inflammatory Agents Same as: D01886

   

Dopamine 4-sulfate

4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulphuric acid)

C8H11NO5S (233.0358)


Dopamine 4-sulfate is one of the metabolic products of the endogenous catecholamine dopamine which have also been implicated as intermediate in noradrenaline biosynthesis. In human blood circulation endogenous dopamine exists predominantly in the sulfated form and dopamine sulfate accounts for more than 90\\% of all dopamine. Sulfonation is the most important metabolic pathway that interferes with the binding of dopamine to its receptors. Dopamine-4-O-sulfate has concentrations about a 10th of those of the regioisomer dopamine-3-O-sulfate. It is believed that the vast majority of circulating dopamine sulfate originates in the upper gastrointestinal tract, and indeed that is the main site of expression of the enzyme responsible for its formation. Aryl sulfotransferase (SULT1A3, EC 2.8.2.1) is an enzyme that catalyzes the sulfonation of many endogenous and exogenous phenols and catechols; the most important endogenous substrate is dopamine. SULT1A3 strongly favors the 3-hydroxy group of dopamine over the 4-hydroxy group and may indeed be primarily responsible for the difference between the circulating levels of dopamine sulfates in human blood. (PMID: 17548063) [HMDB] Dopamine 4-sulfate is one of the metabolic products of the endogenous catecholamine dopamine which have also been implicated as intermediate in noradrenaline biosynthesis. In human blood circulation endogenous dopamine exists predominantly in the sulfated form and dopamine sulfate accounts for more than 90\\% of all dopamine. Sulfonation is the most important metabolic pathway that interferes with the binding of dopamine to its receptors. Dopamine-4-O-sulfate has concentrations about a 10th of those of the regioisomer dopamine-3-O-sulfate. It is believed that the vast majority of circulating dopamine sulfate originates in the upper gastrointestinal tract, and indeed that is the main site of expression of the enzyme responsible for its formation. Aryl sulfotransferase (SULT1A3, EC 2.8.2.1) is an enzyme that catalyzes the sulfonation of many endogenous and exogenous phenols and catechols; the most important endogenous substrate is dopamine. SULT1A3 strongly favors the 3-hydroxy group of dopamine over the 4-hydroxy group and may indeed be primarily responsible for the difference between the circulating levels of dopamine sulfates in human blood. (PMID: 17548063).

   

2-(4-Chlorophenoxy)propionic acid

2-(4-Chlorophenoxy)propionic acid, potassium salt

C9H9ClO3 (200.024)


   

Thio-THIP

Thio-4,5,6,7-tetrahydroisoxazolo(5,4-c)pyridin-3-ol

C6H8N2OS (156.0357)


   

5,8-Diethoxypsoralen

5,8-Diethoxypsoralen

C15H14O5 (274.0841)


D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators

   

S9947

2-(Benzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)ethylamide

C29H27N3O3 (465.2052)


   

2-Benzothiazolesulfonamide

1,3-Benzothiazole-2-sulfonamide

C7H6N2O2S2 (213.9871)


   

3,3,5,5-Tetrachloro-4,4-biphenyldiol

3,3,5,5-Tetrachloro-4,4-biphenyldiol

C12H6Cl4O2 (321.9122)


   

4-Biphenylol

4-Hydroxybiphenyl

C12H10O (170.0732)


CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4839; ORIGINAL_PRECURSOR_SCAN_NO 4835 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4862; ORIGINAL_PRECURSOR_SCAN_NO 4859 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4882; ORIGINAL_PRECURSOR_SCAN_NO 4877 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4893; ORIGINAL_PRECURSOR_SCAN_NO 4890 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4872; ORIGINAL_PRECURSOR_SCAN_NO 4871 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4890; ORIGINAL_PRECURSOR_SCAN_NO 4887

   

Dimethylstilbestrol

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

C16H16O2 (240.115)


   

Androstan-17-ol

5alpha-Androstan-17beta-ol

C19H32O (276.2453)


   

3-Chlorophenol

3-Chlorophenol

C6H5ClO (128.0029)


   

5-Nitrofurfural

5-NITRO-2-FURALDEHYDE

C5H3NO4 (141.0062)


   

UNII:CC64495H41

7-Hydroxyflavanone

C15H12O3 (240.0786)


   

2-Ethylphenol

O-Ethylphenol

C8H10O (122.0732)


2-ethylphenol, also known as phlorol or 1-ethyl-2-hydroxybenzene, is a member of the class of compounds known as 1-hydroxy-4-unsubstituted benzenoids. 1-hydroxy-4-unsubstituted benzenoids are phenols that are unsubstituted at the 4-position. 2-ethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-ethylphenol can be found in arabica coffee, which makes 2-ethylphenol a potential biomarker for the consumption of this food product. Ethylphenol may refer to: 2-Ethylphenol 3-Ethylphenol 4-Ethylphenol .

   

Isopropylbenzene

Benzene, (1-methylethyl)-, oxidized, sulfurized by-products

C9H12 (120.0939)


Isopropylbenzene, also known as 2-phenylpropane or benzene, isopropyl, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Isopropylbenzene is found, on average, in the highest concentration within ceylon cinnamons and gingers. Isopropylbenzene has also been detected, but not quantified, in several different foods, such as celery stalks, cumins , herbs and spices, and sweet cherries. Isopropylbenzene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Isopropylbenzene is a component of petroleum destillates. Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. Petroleum distillates are also irritating to the skin. Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. Treatment is mainly symptomatic and supportive. Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. Trace constituent of ginger oil (Zingiber officinale)

   

1-Chloro-2-nitrobenzene

Ortho-chloronitrobenzene

C6H4ClNO2 (156.9931)


   

4-Butylphenol

p-Hydroxybutylbenzene

C10H14O (150.1045)


   

3-Methoxy-17-epiestriol

3-Methoxyestra-1,3,5(10)-triene-16alpha,17alpha-diol

C19H26O3 (302.1882)


G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03G - Gonadotropins and other ovulation stimulants > G03GB - Ovulation stimulants, synthetic D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen Same as: D04021

   

1,2-Dinitrobenzene

Ortho-dinitrobenzene

C6H4N2O4 (168.0171)


   

Stilben-4-ol

trans-4-hydroxystilbene;

C14H12O (196.0888)


   

2-BUTYL-3-(3,5-DIIODO-4-HYDROXYBENZOYL) BENZOFURAN

(2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone

C19H16I2O3 (545.9189)


   

17beta-Acetylestradiol

acetic acid (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) ester

C20H26O3 (314.1882)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones β-Estradiol 17-acetate is a metabolite of estradiol. Target: Others β-Estradiol 17-acetate is a metabolite of estradiol.

   

Apocholic acid

3α,12α-Dihydroxy-5β-chol-8(14)-en-24-oic acid

C24H38O4 (390.277)


Apocholic acid is an unsaturated bile acid first characterized in the 1920s.[2] It has questionable carcinogenic activity as experimentally, sarcomas were induced in mice with injection of deoxycholic acid. [3] The salts and esters of apocholic acid are known as apocholates.

   

1-Phenyltetrazole-5-thiol

1-Phenyl-5-mercaptotetrazole

C7H6N4S (178.0313)


   

1-Pyrroline

3,4-Dihydro-2H-pyrrole

C4H7N (69.0578)


Pyrrolines, also known under the name dihydropyrroles, are three different heterocyclic organic chemical compounds which differ in the position of the double bond. Pyrrolines are formally derived from the aromate pyrrole by hydrogenation. 1-Pyrroline is a cyclic imine while 2-pyrroline and 3-pyrroline are cyclic amines. Present in clam and squid. Flavouring agent for fish products and other foods. 3,4-Dihydro-2H-pyrrole is found in many foods, some of which are garden onion (variety), breadnut tree seed, chinese bayberry, and kiwi.

   

Episterol

(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

C28H46O (398.3548)


Episterol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, episterol is considered to be a sterol lipid molecule. Episterol is involved in the biosynthesis of steroids. Episterol is converted from 24-methylenelophenol. Episterol is converted into 5-dehydroepisterol by lathosterol oxidase (EC 1.14.21.6). Episterol is involved in the biosynthesis of steroids. Episterol is converted from 24-Methylenelophenol. Episterol is converted to 5-Dehydroepisterol by lathosterol oxidase [EC:1.14.21.6]. [HMDB]. Episterol is found in many foods, some of which are common chokecherry, eggplant, wax gourd, and red huckleberry.

   
   

DHA ethyl ester

(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester

C24H36O2 (356.2715)


C26170 - Protective Agent > C275 - Antioxidant

   

6,7-Benzocoumarin

6,7-Benzocoumarin

C13H8O2 (196.0524)


   

2,6-Dibromophenol

2,6-Dibromo-phenol

C6H4Br2O (249.8629)


2,6-Dibromophenol is found in crustaceans. 2,6-Dibromophenol is an important flavour component of marine fish, molluses and crustacean 2,6-Dibromophenol is an endogenous metabolite.

   

Petromyzonol

3α,7α,12α,24-tetrahydroxy-5α-cholane

C24H42O4 (394.3083)


   

benzenecarbothioamide

Benzenecarboimidothioate

C7H7NS (137.0299)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents

   

Thiobenzamide S-oxide

Phenyl(sulphinylidene)methanamine

C7H7NOS (153.0248)


   

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)

   

Alcophosphamide

3-({amino[bis(2-chloroethyl)amino]phosphoryl}oxy)propan-1-ol

C7H17Cl2N2O3P (278.0354)


Detoxification of cyclophosphamide is effected, in part, by hepatic class 1 aldehyde dehydrogenase (ALDH-1)-catalyzed oxidation of aldophosphamide, a pivotal aldehyde intermediate, to the nontoxic metabolite, carboxyphosphamide. Detoxification of aldophosphamide may also be effected by enzymes, viz. Thus, NAD-linked oxidation and NADPH-linked reduction of aldophosphamide catalyzed by relevant erythrocyte enzymes were quantified. (PMID: 9394035) It has already been demonstrated that horse liver alcohol dehydrogenase catalyzes the reduction of aldophosphamide to alcophosphamide. (PMID: 8216347) D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards

   

alpha-Fluoro-beta-alanine

3-amino-2-fluoropropanoic acid

C3H6FNO2 (107.0383)


   

N,N-Diethylglycine

N,N-Diethylglycine

C6H13NO2 (131.0946)


An N-alkyl glycine that is glycine in which the amino group is replaced by a diethylnitrilo group.

   

2-ene-Valproic acid

2-Propyl-2-pentenoic acid, sodium salt

C8H14O2 (142.0994)


2-ene-Valproic acid is only found in individuals that have used or taken Valproic Acid.2-ene-Valproic acid is a metabolite of Valproic Acid. 2-ene-valproic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain. D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D009676 - Noxae > D013723 - Teratogens

   

all-trans-5,6-Epoxyretinoic acid

(2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid

C20H28O3 (316.2038)


all-trans-5,6-Epoxyretinoic acid, also known as 5,6-epoxy-atRA, is classified as a member of the retinoids. Retinoids are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. all-trans-5,6-Epoxyretinoic acid is considered to be a practically insoluble (in water) and a weak acidic compound. all-trans-5,6-Epoxyretinoic acid is an isoprenoid lipid molecule. all-trans-5,6-Epoxyretinoic acid can be found primarily in human kidney and liver tissues; and in blood and urine. Within a cell, all-trans-5,6-epoxyretinoic acid is primarily located in the cytoplasm, in the extracellular space, or near the membrane. A human metabolite taken as a putative food compound of mammalian origin [HMDB] D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

mycalolide b

mycalolide b

C52H74N4O17 (1026.5049)


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

   

Cnidilide

(3S,3aS,7aR)-3-butyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one

C12H18O2 (194.1307)


Cnidilide is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Cnidilide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cnidilide can be found in wild celery, which makes cnidilide a potential biomarker for the consumption of this food product.

   

carthamidin

4,5,7,8-TETRAHYDROXYFLAVANONE

C15H12O6 (288.0634)


   

Eucarvone

2,4-Cycloheptadien-1-one,2,6,6-trimethyl-

C10H14O (150.1045)


Eucarvone is a member of the class of compounds known as monocyclic monoterpenoids. Monocyclic monoterpenoids are monoterpenoids containing 1 ring in the isoprene chain. Eucarvone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Eucarvone can be found in blackcurrant, which makes eucarvone a potential biomarker for the consumption of this food product.

   

Isoelemicin

1,2,3-Trimethoxy-5-(1E)-1-propen-1-ylbenzene; (E)-Isoelemicin; 1,2,3-Trimethoxy-5-((E)-prop-1-enyl)benzene; 1,2,3-Trimethoxy-5-[(1E)-1-propenyl]benzene

C12H16O3 (208.1099)


Isoelemicin is found in herbs and spices. Isoelemicin is a constituent of oil of nutmeg Constituent of oil of nutmeg. Isoelemicin is found in ucuhuba and herbs and spices.

   

Neoherculin

(Z,2E,6Z,8E,10Z)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid

C16H25NO (247.1936)


Neoherculin is found in herbs and spices. Neoherculin is a constituent of Zanthoxylum species Constituent of Zanthoxylum subspecies Neoherculin is found in herbs and spices.

   
   

Pellidole

Diacetylaminoazotoluene

C18H19N3O2 (309.1477)


   

Platycodin C

3O-acetylplatycodin D

C59H94O29 (1266.588)


   

gamma-Terpineol

1-Methyl-4-(1-methylethylidene)cyclohexanol, 9ci

C10H18O (154.1358)


gamma-Terpineol is found in ceylan cinnamon. gamma-Terpineol is isolated from carrot oils, from the cinnamon tree (Cinnamomum zeylanicum) and Scotch pine (Pinus sylvestris).Terpineol is a naturally occurring monoterpene alcohol that has been isolated from a variety of sources such as cajuput oil, pine oil, and petitgrain oil. There are three isomers, alpha-, beta-, and gamma-terpineol, the last two differing only by the location of the double bond. Terpineol is usually a mixture of these isomers with alpha-terpineol as the major constituent. (Wikipedia). Isolated from carrot oils, from the cinnamon tree (Cinnamomum zeylanicum) and Scotch pine (Pinus sylvestris)

   

Cimigenol

(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

C30H48O5 (488.3502)


Cimigenol is a triterpenoid. It derives from a hydride of a cycloartane. Cimigenol is a natural product found in Actaea pachypoda, Actaea dahurica, and other organisms with data available. See also: Black Cohosh (part of).

   

Coixenolide

Coixenolide

C38H70O4 (590.5274)


   

3,3-Diethyl-2,4-dioxopiperidine

3,3-Diethyl-2,4-dioxopiperidine

C9H15NO2 (169.1103)


R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants C78273 - Agent Affecting Respiratory System > C66917 - Antitussive Agent

   
   

5alpha-Dihydrodeoxycorticosterone

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

C21H32O3 (332.2351)


This compound belongs to the family of Gluco/mineralocorticoids, Progestogins and Derivatives. These are steroids whose structure is based on an hydroxylated prostane moiety.

   

D-Psicose

(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one

C6H12O6 (180.0634)


The D-enantiomer of psicose.

   

1-Pyrroline-5-carboxylic acid

3,4-dihydro-2H-pyrrole-2-carboxylic acid

C5H7NO2 (113.0477)


A 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group. The stereoisomer (S)-1-pyrroline-5-carboxylate (also referred to as L-P5C) is an intermediate metabolite in the biosynthesis and degradation of proline and arginine.[4][5][6] In prokaryotic proline biosynthesis, GSA is synthesized from γ-glutamyl phosphate by the enzyme γ-glutamyl phosphate reductase. In most eukaryotes, GSA is synthesised from the amino acid glutamate by the bifunctional enzyme 1-pyrroline-5-carboxylate synthase (P5CS). The human P5CS is encoded by the ALDH18A1 gene.[7][8] The enzyme pyrroline-5-carboxylate reductase converts P5C into proline. In proline degradation, the enzyme proline dehydrogenase produces P5C from proline, and the enzyme 1-pyrroline-5-carboxylate dehydrogenase converts GSA to glutamate. In many prokaryotes, proline dehydrogenase and P5C dehydrogenase form a bifunctional enzyme that prevents the release of P5C during proline degradation. 1-Pyrroline-5-carboxylic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=2906-39-0 (retrieved 2024-07-09) (CAS RN: 2906-39-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

CoA 4:1;O2

5-O-[hydroxy({hydroxy[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphoryl}oxy)phosphoryl]adenosine 3-(dihydrogen phosphate);malonyl-coenzyme A methyl ester

C25H40N7O19P3S (867.1312)


The (R)-enantiomer of methylmalonyl-CoA.

   

ribosylzeatin

(3R,4S,5R)-2-(((E)-4-((7H-purin-6-yl)amino)-2-methylbut-2-en-1-yl)oxy)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;trans-Zeatinriboside

C15H21N5O5 (351.1543)


9-ribosyl-trans-zeatin is a 9-ribosylzeatin having trans-zeatin as the nucleobase. It has a role as a plant metabolite and a cytokinin. It is a nucleoside analogue and a 9-ribosylzeatin. It is functionally related to an adenosine. Zeatin riboside is a natural product found in Rhodococcus fascians, Pseudomonas syringae, and other organisms with data available. D006133 - Growth Substances > D010937 - Plant Growth Regulators > D003583 - Cytokinins A 9-ribosylzeatin having trans-zeatin as the nucleobase. trans-Zeatinriboside is a type of cytokinin precursor, acts as a major long-distance signalling form in xylem vessels, regulates leaf size and meristem activity-related traits. trans-Zeatinriboside is a type of cytokinin precursor, acts as a major long-distance signalling form in xylem vessels, regulates leaf size and meristem activity-related traits. trans-Zeatinriboside is a type of cytokinin precursor, acts as a major long-distance signalling form in xylem vessels, regulates leaf size and meristem activity-related traits.

   

1,6-Digalloyl-beta-D-glucopyranose

[3,4,5-Trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid

C20H20O14 (484.0853)


1,6-Digalloyl-beta-D-glucopyranose is found in green vegetables. 1,6-Digalloyl-beta-D-glucopyranose is present in commercial rhubarb. Present in commercial rhubarb. 1,6-Digalloyl-beta-D-glucopyranose is found in green vegetables.

   

Ribonolactone

(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one

C5H8O5 (148.0372)


Ribonolactone, also known as D-ribono-1,4-lactone is a five-membered form of ribonolactone having D-configuration. It has a role as a metabolite. It is a ribonolactone and a butan-4-olide. It derives from a D-ribonic acid. Ribonolactone belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Ribonolactone is a metabolite normally not detectable in human biofluids; however, it has been found in the urine of patients with neuroblastoma. Ribonolactone is a metabolite normally not detectable in human biofluids; however, it has been found in the urine of patients with neuroblastoma. (PMID 699273) [HMDB] D-Ribonolactone is sugar lactone and an inhibitor of β-galactosidase of Escherichia coli with a Ki of 26 mM[1].

   

gamma-Muurolene

(1R,4aR,8aS)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

C15H24 (204.1878)


gamma-Muurolene is found in carrot. gamma-Muurolene is a constituent of Pinus sylvestris (Scotch pine).

   

S-Methylmalonyl-CoA

(2S)-3-[(2-{3-[(2R)-3-[({[({[(3S,4R)-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-methyl-3-oxopropanoic acid

C25H40N7O19P3S (867.1312)


Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial). [HMDB] Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial).

   

3-Chloro-D-alanine

3-Chloroalanine hydrochloride, (DL-ala)-isomer

C3H6ClNO2 (123.0087)


   

1,2-Cyclohexanediol

1,2-Cyclohexanediol, (trans)-isomer

C6H12O2 (116.0837)


   

N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan

2-({2-[(2-{[(azepan-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-3-(1H-indol-3-yl)propanoate

C35H44N6O5 (628.3373)


   

15-Hydroxy-5,8,11,13-eicosatetraenoic acid

15-Hydroxy-5,8,11,13-eicosatetraenoic acid, (S-(e,Z,Z,Z))-isomer

C20H32O3 (320.2351)


   

Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester

Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester

C24H36O2 (356.2715)


   

Diacetazotol

N-acetyl-N-{2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]phenyl}acetamide

C18H19N3O2 (309.1477)


   

Epicholesterol

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

C27H46O (386.3548)


   

Epilincomycin

N-{2-hydroxy-1-[3,4,5-trihydroxy-6-(methylsulphanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid

C18H34N2O6S (406.2137)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D055231 - Lincosamides D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors

   

Hexoprenaline

4-{2-[(6-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}hexyl)amino]-1-hydroxyethyl}benzene-1,2-diol

C22H32N2O6 (420.226)


R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents

   

Moxisylyte

4-[2-(Dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetic acid

C16H25NO3 (279.1834)


G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BE - Drugs used in erectile dysfunction C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

   

N-Acetyl-DL-phenylalanine

2-[(1-Hydroxyethylidene)amino]-3-phenylpropanoate

C11H13NO3 (207.0895)


C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent

   

Nocardicin A

2-Amino-4-{4-[({1-[carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}-C-hydroxycarbonimidoyl)(hydroxyimino)methyl]phenoxy}butanoate

C23H24N4O9 (500.1543)


   

Rifamycins

2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

C37H45NO12 (695.2942)


   

Soterenol monohydrochloride

2-Hydroxy-5-(1-hydroxy-2-(isopropylamino)ethyl)methane sulfonanilide monohydrochloride

C12H20N2O4S (288.1144)


C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator

   

Triflumizole

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine

C15H15ClF3N3O (345.0856)


   

1ST14176

(5R,6R,9a1R,14aR,Z)-3-ethylidene-6-hydroxy-5,6-dimethyl-2,7-dioxo-2,3,4,5,6,7,9,9a1,11,13,14,14a-dodecahydro-12H-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxide

C18H25NO6 (351.1682)


Senecionine N-oxide is a tertiary amine oxide. It is functionally related to a senecionine. Senecionine N-oxide is a natural product found in Dorobaea pimpinellifolia, Senecio gallicus, and other organisms with data available. Senecionine n-oxide is the primary product of pyrrolizidine alkaloid biosynthesis in root cultures of Senecio vulgaris. Senecionine N-oxide has anti-cancer activity[1][2].

   

Sulfurous acid

Sulfurous acid

H2O3S (81.9725)


   

Coronaric acid

Coronaric acid

C18H32O3 (296.2351)


   

6-METHYL-5-HEPTEN-2-ONE

6-METHYL-5-HEPTEN-2-ONE

C8H14O (126.1045)


Sulcatone is an endogenous metabolite. Sulcatone is an endogenous metabolite.

   

Pedalitin

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-

C16H12O7 (316.0583)


   

Mesaconic acid

2-methyl-2E-butenedioic acid

C5H6O4 (130.0266)


A dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. D003879 - Dermatologic Agents

   

TRANS-3-CHLOROACRYLIC ACID

(2E)-3-Chloro-2-propenoic acid

C3H3ClO2 (105.9822)


   
   

(S)-2-Propylpiperidine

Cicutin; Cicutine; Conicine;(S)-2-Propylpiperidine;(S)-beta-Propylpiperidine

C8H17N (127.1361)


Coniine is a natural product found in Conium, Sarracenia flava, and other organisms with data available. (S)-2-Propylpiperidine is found in black elderberry. (S)-2-Propylpiperidine is an alkaloid of Amorphophalus rivieri (devils tongue). (S)-2-Propylpiperidine belongs to the family of Alkaloids and Derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. (S)-2-Propylpiperidine is found in black elderberry. (S)-2-Propylpiperidine is an alkaloid of Amorphophalus rivieri (devils tongue Alkaloid of Amorphophalus rivieri (devils tongue). (S)-2-Propylpiperidine is found in pomegranate and black elderberry.

   

Leucopelargonidin

2H-Benzopyran-3,4,5,7-tetrol, 3,4-dihydro-2-(4-hydroxyphenyl)-

C15H14O6 (290.079)


Leucopelargonidin is a leucoanthocyanidin.

   

guaiacyl propanol

3-(4-Hydroxy-3-methoxyphenyl)-1-propanol;Dihydroconiferyl Alcohol

C10H14O3 (182.0943)


Dihydroconiferyl alcohol is a member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. It has a role as a plant metabolite. It is a primary alcohol and a eugenol. Dihydroconiferyl alcohol is a natural product found in Euterpe oleracea, Broussonetia papyrifera, and other organisms with data available. See also: Acai fruit pulp (part of). A member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. Dihydroconiferyl alcohol is a cell division factor that can be found in pring sap of Acer pseudoplatanus L. Dihydroconiferyl alcohol can stimulate growth of soybean callus[1].

   

Oprea1_401356

4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-phenyl-

C15H12O3 (240.0786)


7-hydroxyflavanone is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 7. 7-Hydroxyflavanone is a natural product found in Dalbergia cochinchinensis, Berberis dictyota, and other organisms with data available.

   

Acetylsulfamethoxazole

N4-Acetyl-Sulfamethoxazole

C12H13N3O4S (295.0627)


D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; INTERNAL_ID 2672 CONFIDENCE standard compound; INTERNAL_ID 8589 CONFIDENCE standard compound; INTERNAL_ID 4117 CONFIDENCE standard compound; INTERNAL_ID 2014

   

Ioxynil

Ioxynil

C7H3I2NO (370.8304)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 87

   

3-HYDROXYPICOLINIC ACID

3-HYDROXYPICOLINIC ACID

C6H5NO3 (139.0269)


COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Profile spectrum of this record is given as a JPEG file.; [Profile] MCH00011.jpg Profile spectrum of this record is given as a JPEG file.; [Profile] MCH00010.jpg 3-Hydroxypicolinic acid is a picolinic acid derivative, and belongs to the pyridine family.

   

Picrotoxinin

picrotoxinine

C15H16O6 (292.0947)


D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists relative retention time with respect to 9-anthracene Carboxylic Acid is 0.577 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.570 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.573 Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1]. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1].

   

Fraxidin

InChI=1/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H

C11H10O5 (222.0528)


Fraxidin is a hydroxycoumarin. Fraxidin is a natural product found in Artemisia minor, Melilotus messanensis, and other organisms with data available. Fraxidin, also known as 8-hydroxy-6,7-dimethoxy-2h-1-benzopyran-2-one, is a member of the class of compounds known as hydroxycoumarins. Hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Fraxidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Fraxidin can be found in durian and watermelon, which makes fraxidin a potential biomarker for the consumption of these food products. Fraxidin is a class of coumarin isolated from the roots of Jatropha podagrica, exhibits antibacterial activity against Bacillus subtilis with an inhibition zone of 12 mm at a concentration of 20 μg/disk[1][2]. Fraxidin is a class of coumarin isolated from the roots of Jatropha podagrica, exhibits antibacterial activity against Bacillus subtilis with an inhibition zone of 12 mm at a concentration of 20 μg/disk[1][2]. Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2]. Isofraxidin, a coumarin component from Acanthopanax senticosus, inhibits MMP-7 expression and cell invasion of human hepatoma cells. Isofraxidin inhibits the phosphorylation of ERK1/2 in hepatoma cells[1]. Isofraxidin attenuates the expression of iNOS and COX-2, Isofraxidinalso inhibits TLR4/myeloid differentiation protein-2 (MD-2) complex formation[2].

   

(all-E)-Antheraxanthin

(3S,5R,6S,3R)-5,6-Epoxy-5,6-dihydro-beta,beta-carotene-3,3-diol

C40H56O3 (584.4229)


An epoxycarotenol that is beta-carotene-3,3-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Window width for selecting the precursor ion was 3 Da.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

   

Melilotoside

(E)-3-[2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]prop-2-enoic acid

C15H18O8 (326.1002)


   

Hordenine

N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine

C10H15NO (165.1154)


Annotation level-1 Hordenine, an alkaloid found in plants, inhibits melanogenesis by suppression of cyclic adenosine monophosphate (cAMP) production[1]. Hordenine, an alkaloid found in plants, inhibits melanogenesis by suppression of cyclic adenosine monophosphate (cAMP) production[1].

   

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.

   

16-Glucuronide-estriol

Estriol-16beta-D-glucopyranosiduronic acid

C24H32O9 (464.2046)


A steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

2,8-Quinolinediol

2,8-Dihydroxyquinoline

C9H7NO2 (161.0477)


   

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].

   

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].

   

Albendazole sulfone

Albendazole sulfone

C12H15N3O4S (297.0783)


D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics

   

BENDROFLUMETHIAZIDE

BENDROFLUMETHIAZIDE

C15H14F3N3O4S2 (421.0378)


C - Cardiovascular system > C03 - Diuretics > C03A - Low-ceiling diuretics, thiazides > C03AA - Thiazides, plain D045283 - Natriuretic Agents > D004232 - Diuretics > D049993 - Sodium Chloride Symporter Inhibitors C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D049990 - Membrane Transport Modulators

   

ethylmorphine

ethylmorphine

C19H23NO3 (313.1678)


R - Respiratory system > R05 - Cough and cold preparations > R05D - Cough suppressants, excl. combinations with expectorants > R05DA - Opium alkaloids and derivatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics S - Sensory organs > S01 - Ophthalmologicals

   

p-coumaryl alcohol

4-(3-Hydroxyprop-1-en-1-yl)phenol

C9H10O2 (150.0681)


D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants D000890 - Anti-Infective Agents Annotation level-1

   

Paramethasone

Paramethasone

C22H29FO5 (392.1999)


H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents CONFIDENCE standard compound; INTERNAL_ID 2820

   

Anhalin

Hordenine

C10H15NO (165.1154)


Origin: Plant; Formula(Parent): C10H15NO; Bottle Name:Hordenine sulfate; PRIME Parent Name:Hordenine; PRIME in-house No.:V0301; SubCategory_DNP: Alkaloids derived wholly or in part from phenylalanine or tyrosine, Cactus alkaloids Hordenine, an alkaloid found in plants, inhibits melanogenesis by suppression of cyclic adenosine monophosphate (cAMP) production[1]. Hordenine, an alkaloid found in plants, inhibits melanogenesis by suppression of cyclic adenosine monophosphate (cAMP) production[1].

   

acetohexamide

acetohexamide

C15H20N2O4S (324.1144)


A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BB - Sulfonylureas C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C97936 - Sulfonylurea Antidiabetic Agent D007004 - Hypoglycemic Agents CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4168; ORIGINAL_PRECURSOR_SCAN_NO 4165 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4170; ORIGINAL_PRECURSOR_SCAN_NO 4165 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4125; ORIGINAL_PRECURSOR_SCAN_NO 4121 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4143; ORIGINAL_PRECURSOR_SCAN_NO 4140 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4151; ORIGINAL_PRECURSOR_SCAN_NO 4150 ORIGINAL_PRECURSOR_SCAN_NO 4163; CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4165 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4165; ORIGINAL_PRECURSOR_SCAN_NO 4163 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8394; ORIGINAL_PRECURSOR_SCAN_NO 8389 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8413; ORIGINAL_PRECURSOR_SCAN_NO 8409 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8458; ORIGINAL_PRECURSOR_SCAN_NO 8454 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8489; ORIGINAL_PRECURSOR_SCAN_NO 8485 CONFIDENCE standard compound; INTERNAL_ID 894; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8471; ORIGINAL_PRECURSOR_SCAN_NO 8468

   

Clofentezine

Pesticide4_Clofentezine_C14H8Cl2N4_1,2,4,5-Tetrazine, 3,6-bis(2-chlorophenyl)-

C14H8Cl2N4 (302.0126)


   

5-heptenoic acid

δ-heptenoic acid

C7H12O2 (128.0837)


   

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)


   

&alpha

DL-alpha-Amino-N-valenic acid

C5H11NO2 (117.079)


DL-Norvaline, a derivative of L-norvaline, L-norvaline is a non-competitive inhibitor of arginase. DL-Norvaline, a derivative of L-norvaline, L-norvaline is a non-competitive inhibitor of arginase.

   

Carbomethoxyaniline

Methyl ester OF O-aminobenzoic acid

C8H9NO2 (151.0633)


   

Nordihydrocapsacin

N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide, 9CI

C17H27NO3 (293.1991)


Nordihydrocapsaicin is a capsaicinoid analog and congener of capsaicin in chili peppers[1]. Nordihydrocapsaicin is a capsaicinoid analog and congener of capsaicin in chili peppers[1].

   

FA 6:2;O5

2,5-Dioxo-D-gluconic acid;2,5-didehydro-D-gluconic acid;2,5-diketo-D-gluconic acid;D-threo-2,5-Hexodiulosonic acid

C6H8O7 (192.027)


   

FA 7:3;O6

2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

C7H8O8 (220.0219)


   

FA 12:3;O2

{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid

C12H18O4 (226.1205)


   

leukotoxin

9,10-epoxy-12Z-octadecenoic acid

C18H32O3 (296.2351)


   

Prostaglandin D1

9S,15S-dihydroxy-11-oxo-13E-prostaenoic acid

C20H34O5 (354.2406)


   

Leukotriene F4

L-gamma-glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine

C28H44N2O8S (568.2818)


A leukotriene composed of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid having (5S)-hydroxy and (6R)-(L-gamma-glutamyl-L-cystein-S-yl) substituents.

   

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 5:1

3,3-dimethacrylyl-CoA;3,3-dimethacrylyl-coenzyme A;DMA-CoA;S-(3-Methyl-crotonoyl)-coenzym-A;S-(3-methylcrotonoyl)-coenzyme-A;beta,beta-dimethacrylyl-CoA;beta,beta-dimethacrylyl-coenzyme A

C26H42N7O17P3S (849.1571)


   

CoA 20:0

Arachidoyl-CoA

C41H74N7O17P3S (1061.4075)


   

Falcarinone

(Z)-heptadeca-1,9Z-dien-4,6-diyn-3-one

C17H22O (242.1671)


   

Zymostenol

5alpha-cholest-8(9)-en-3beta-ol

C27H46O (386.3548)


   

ST 21:3;O5

11beta,21-dihydroxy-3,20-dioxo-5beta-pregnan-18-al

C21H30O5 (362.2093)


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

   

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.

   
   

carthamidin

4,5,7,8-TETRAHYDROXYFLAVANONE

C15H12O6 (288.0634)


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

   

β-Estradiol 17-acetate

beta-Estradiol 17-acetate

C20H26O3 (314.1882)


D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones β-Estradiol 17-acetate is a metabolite of estradiol. Target: Others β-Estradiol 17-acetate is a metabolite of estradiol.

   
   

omega-Carboxy-N-acetyl-LTE4

omega-Carboxy-N-acetyl-LTE4

C25H37NO8S (511.224)


   

2-Nitrochlorobenzene

1-Chloro-2-nitrobenzene

C6H4ClNO2 (156.9931)


   

moxisylyte

moxisylyte

C16H25NO3 (279.1834)


G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BE - Drugs used in erectile dysfunction C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

   

Hexoprenaline

hexoprenaline sulphate

C22H32N2O6 (420.226)


R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D012102 - Reproductive Control Agents > D015149 - Tocolytic Agents

   

Hydrocortisone probutate

Hydrocortisone probutate

C28H40O7 (488.2774)


D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AB - Corticosteroids, moderately potent (group ii) C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000893 - Anti-Inflammatory Agents

   

Isoelemicin

Benzene, 1,2,3-trimethoxy-5-(1-propenyl)-, (E)-

C12H16O3 (208.1099)


   

Eucarvone

2,4-Cycloheptadien-1-one, 2,6,6-trimethyl-

C10H14O (150.1045)


   

Cnidilide

1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,7a-tetrahydro-, (3S-(3alpha,3abeta,7abeta))-

C12H18O2 (194.1307)


   

Sulcatone

4-01-00-03493 (Beilstein Handbook Reference)

C8H14O (126.1045)


A heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. Sulcatone is an endogenous metabolite. Sulcatone is an endogenous metabolite.

   

Phlorol

InChI=1\C8H10O\c1-2-7-5-3-4-6-8(7)9\h3-6,9H,2H2,1H

C8H10O (122.0732)


   

AI3-23868

InChI=1\C9H8O2\c1-7(10)9(11)8-5-3-2-4-6-8\h2-6H,1H

C9H8O2 (148.0524)


1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2]. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2].

   

LS-775

InChI=1\C8H9NO2\c1-11-8(10)6-4-2-3-5-7(6)9\h2-5H,9H2,1H

C8H9NO2 (151.0633)


   

AI3-23961

m-Chlorophenol, liquid [UN2021] [Keep away from food]

C6H5ClO (128.0029)


   

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].

   

75-86-5

Acetone cyanohydrin, stabilized [UN1541] [Poison]

C4H7NO (85.0528)


   

AIDS-085621

3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-2-tetrahydropyranyl] ester

C20H20O14 (484.0853)


   

Mesaconate

4-02-00-02231 (Beilstein Handbook Reference)

C5H6O4 (130.0266)


D003879 - Dermatologic Agents

   

586-81-2

Cyclohexanol, 1-methyl-4-(1-methylethylidene)-

C10H18O (154.1358)


   

NaPst

Benzene, (1-methylethyl)-, oxidized, sulfurized by-products

C9H12 (120.0939)


   

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].

   

FR-0256

5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-

C7H6N4S (178.0313)


   

15-Hydroxy-5,8,11,13-eicosatetraenoic acid

15-Hydroxy-5,8,11,13-eicosatetraenoic acid, (S-(e,Z,Z,Z))-isomer

C20H32O3 (320.2351)


15-Hydroxy-5,8,11,13-eicosatetraenoic acid, also known as 15-hete, is a member of the class of compounds known as hydroxyeicosatetraenoic acids. Hydroxyeicosatetraenoic acids are eicosanoic acids with an attached hydroxyl group and four CC double bonds. 15-Hydroxy-5,8,11,13-eicosatetraenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa).

   
   

4-Hydroxyaminoquinoline-1-oxide

4-Quinolinamine, N-hydroxy-, 1-oxide

C9H8N2O2 (176.0586)


D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

   

5alpha-Androstan-17beta-ol

5alpha-Androstan-17beta-ol

C19H32O (276.2453)


   

Ethyl docosahexaenoate

Ethyl docosahexaenoate

C24H36O2 (356.2715)


C26170 - Protective Agent > C275 - Antioxidant

   

Paucine

2-Propenamide, N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)-, (2E)-

C13H18N2O3 (250.1317)


N-caffeoylputrescine is a N-substituted putrescine. It is a conjugate base of a N-caffeoylputrescinium(1+). N-Caffeoylputrescine is a natural product found in Iochroma cyaneum, Solanum tuberosum, and Selaginella moellendorffii with data available.

   

(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C22H26N4 (346.2157)


(-)-chimonanthine is the (3aS,3aS,8aS,8aS)-stereoisomer of chimonanthine. It is an enantiomer of a (+)-chimonanthine. (-)-Chimonanthine is a natural product found in Eumachia forsteriana, Chimonanthus praecox, and Idiospermum australiense with data available. The (3aS,3aS,8aS,8aS)-stereoisomer of chimonanthine.

   

Picrotoxinin

3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR-(1a-alpha,2a-beta,3-beta,6-beta,6a-beta,8as*,8b-beta,9R*))-

C15H16O6 (292.0947)


Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid. Picrotoxinin is a natural product found in Picrodendron baccatum and Anamirta cocculus with data available. A picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1]. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1].

   

cellotetrose

beta-D-glucopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-D-glucoopyranose

C24H42O21 (666.2218)


Cellotetraose is a glucotetrose comprised of four D-glucose residues connected by beta(1->4) linkages.

   

METHYL ANTHRANILATE

Methyl 2-aminobenzoate

C8H9NO2 (151.0633)


A benzoate ester that is the methyl ester of anthranilic acid.

   

CYCLOPENTANOL

CYCLOPENTANOL

C5H10O (86.0732)


   

CYCLOHEXANECARBOXYLIC ACID

CYCLOHEXANECARBOXYLIC ACID

C7H12O2 (128.0837)


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

   

2,4,5-TRICHLOROPHENOL

2,4,5-TRICHLOROPHENOL

C6H3Cl3O (195.9249)


   

Mezlocillin

Mezlocillin

C21H25N5O8S2 (539.1144)


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

   

levallorphan

levallorphan

C19H25NO (283.1936)


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

   

Acetone cyanohydrin

Acetone cyanohydrin

C4H7NO (85.0528)


   

1-Nitrosopiperidine

1-Nitrosopiperidine

C5H10N2O (114.0793)


A nitrosamine that is piperidine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. One of the many carcinogens detected in cigarette smoke, it is found in meat, cheese and spices that have been treated with the preservative sodium nitrite. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

   

Diethyl sulfide

Diethyl sulfide

C4H10S (90.0503)


   

1-Phenylpropane-1,2-dione

1-Phenylpropane-1,2-dione

C9H8O2 (148.0524)


An alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2]. 1-Phenylpropane-1,2-dione, isolated from young Ephedra sinica Stapf (Ephedraceae), is biosynthetic precursors of the ephedrine alkaloids[1][2].

   

N-Nitrosodibutylamine

N-Nitrosodibutylamine

C8H18N2O (158.1419)


D009676 - Noxae > D002273 - Carcinogens

   
   

Magnesium chloride

Magnesium chloride

Cl2Mg (93.9228)


C78275 - Agent Affecting Blood or Body Fluid > C29730 - Electrolyte Replacement Agent

   

Acetone oxime

Propan-2-one oxime

C3H7NO (73.0528)


   

Bekanamycin

Bekanamycin

C18H37N5O10 (483.254)


J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01G - Aminoglycoside antibacterials C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic Bekanamycin (Kanamycin B) is an aminoglycoside antibiotic produced by Streptomyces kanamyceticus, against an array of Gram-positive and Gram-negative bacterial strain[1][2].

   

2-(Benzoylamino)benzoic acid

2-(Benzoylamino)benzoic acid

C14H11NO3 (241.0739)


   

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

   

18-Hydroxycorticosterone

18-Hydroxycorticosterone

C21H30O5 (362.2093)


A 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

   

(S)-2-Propylpiperidine

(S)-2-Propylpiperidine

C8H17N (127.1361)


   

4-CHLOROBIPHENYL

4-CHLOROBIPHENYL

C12H9Cl (188.0393)


   
   
   

Propoxycaine

Propoxycaine

C16H26N2O3 (294.1943)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

   

Triphosphoric acid

Triphosphoric acid

H5O10P3 (257.9096)


   

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].

   

Taurocyamine

Guanidinoethyl sulfonate

C3H9N3O3S (167.0365)


   

Benzene oxide

Benzene oxide

C6H6O (94.0419)


   

D-Norvaline

D(-)-Norvaline

C5H11NO2 (117.079)


   
   

gamma-Terpineol

gamma-Terpineol

C10H18O (154.1358)


   

5-oxopentanoic acid

5-oxopentanoic acid

C5H8O3 (116.0473)


An oxopentanoic acid with the oxo group in the 5-position.

   

3-Uridylic acid

3-Uridylic acid

C9H13N2O9P (324.0359)


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

   

2-Deoxyguanosine-5-diphosphate

2-Deoxyguanosine-5-diphosphate

C10H15N5O10P2 (427.0294)


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

   

3,4-dihydro-2H-pyrrole-2-carboxylic acid

3,4-dihydro-2H-pyrrole-2-carboxylic acid

C5H7NO2 (113.0477)


   

DITHIANE diol

(4R,5R)-1,2-dithiane-4,5-diol

C4H8O2S2 (151.9966)


   

(+)-aristolochene

(+)-aristolochene

C15H24 (204.1878)


   
   

D-Arabinono-1,4-lactone

D-Arabinono-1,4-lactone

C5H8O5 (148.0372)


   

Inositol 1,3-bisphosphate

Inositol 1,3-bisphosphate

C6H14O12P2 (339.9961)


   

Uridine 2-phosphate

Uridine 2-phosphate

C9H13N2O9P (324.0359)


   

N,N-Dimethylaniline N-oxide

N,N-Dimethylaniline N-oxide

C8H11NO (137.0841)


   

2-Deoxyinosine 5-monophosphate

2-Deoxyinosine 5-monophosphate

C10H13N4O7P (332.0522)


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

   

1-sulfinylpropane

Propanethial S-oxide, (1Z)-

C3H6OS (90.0139)


   
   

2,3-cyclic ump

2,3-cyclic ump

C9H11N2O8P (306.0253)


A 2,3-cyclic pyrimidine nucleotide in which uridine is the parent nucleoside.

   

1,6-bis-O-galloyl-beta-D-glucose

1,6-bis-O-galloyl-beta-D-glucose

C20H20O14 (484.0853)


A galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions.

   

5-Methyl-2-deoxycytidine

5-Methyl-2-deoxycytidine

C10H15N3O4 (241.1063)


5-Methyl-2'-deoxycytidine in single-stranded DNA can act in cis to signal de novo DNA methylation[1][2]. 5-Methyl-2'-deoxycytidine in single-stranded DNA can act in cis to signal de novo DNA methylation[1][2].

   
   

Dihydroxyfumaric acid

2-Butenedioic acid,2,3-dihydroxy-, (2E)-

C4H4O6 (148.0008)


   

2-amino-3-oxobutanoic acid

2-amino-3-oxobutanoic acid

C4H7NO3 (117.0426)


An alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2.

   

Allophanic acid

Allophanic acid

C2H4N2O3 (104.0222)


   

Dihydrocortisol

5β-Dihydrocortisol

C21H32O5 (364.225)


5β-Dihydrocortisol, a metabolite of Cortisol, is a potential mineralocorticoid. 5β-Dihydrocortisol can potentiate glucocorticoid activity in raising the intraocular pressure. 5β-Dihydrocortisol causes breast cancer cell apoptosis[1][2][3][4][5].

   

10-Formyldihydrofolate

10-Formyldihydrofolate

C20H21N7O7 (471.1502)


   

(2S)-3-hydroxypropane-1,2-diyl didecanoate

(2S)-3-hydroxypropane-1,2-diyl didecanoate

C23H44O5 (400.3189)


   

D-Fructofuranose

D-Fructofuranose

C6H12O6 (180.0634)


A fructofuranose that has D configuration. D-Fructose (D(-)-Fructose) is a naturally occurring monosaccharide found in many plants. D-Fructose (D(-)-Fructose) is a naturally occurring monosaccharide found in many plants.

   

Aspartyl phosphate

Aspartyl phosphate

C4H8NO7P (213.0038)


D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids

   

(S)-methylmalonyl-CoA

(S)-methylmalonyl-CoA

C25H40N7O19P3S (867.1312)


The (S)-enantiomer of methylmalonyl-CoA.

   

1D-Myo-inositol 3,4-bisphosphate

1D-Myo-inositol 3,4-bisphosphate

C6H14O12P2 (339.9961)


   

2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

C7H8O8 (220.0219)


   

Hernandulcin

Hernandulcin

C15H24O2 (236.1776)


   

but-3-ynal

but-3-ynal

C4H4O (68.0262)


A butynal which has a monosubstituted triple bond.

   

1,5,6-Trihydroxyxanthone

1,5,6-Trihydroxyxanthone

C13H8O5 (244.0372)


   

6,7-dihydropteridine

6,7-dihydropteridine

C6H6N4 (134.0592)


   

6-amino-2-oxohexanoic acid

6-amino-2-oxohexanoic acid

C6H11NO3 (145.0739)


   

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.

   

5alpha-dihydrodeoxycorticosterone

5A-PREGNAN-21-OL-3-20-DIONE CRYSTALLINE

C21H32O3 (332.2351)


   

(+)-N-Methylpseudoephedrine

(1s,2s)-(+)-n-methylpseudoephedrine

C11H17NO (179.131)


   

2,3-Diketogulonic Acid

(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoic acid

C6H8O7 (192.027)


A carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups.

   

Malvin

Malvin

C29H35O17+ (655.1874)


An anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5.

   

(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.

   

Cifostodine

2,3-cyclic CMP

C9H12N3O7P (305.0413)


   

Sorgolactone

Sorgolactone

C18H20O5 (316.1311)


   

Tubulosine

Tubulosine

C29H37N3O3 (475.2835)


A member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8 position.

   
   

Sanshool

alpha-Sanshool

C16H25NO (247.1936)


   

Pollinastanol

Pollinastanol

C28H48O (400.3705)


   

5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole

5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole

C18H20Cl2N2O3 (382.0851)


   

3O-acetylplatycodin D

3O-acetylplatycodin D

C59H94O29 (1266.588)


A natural product found in Platycodon grandiflorum.

   

UDP-N-acetyl-α-D-muramic acid

(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

C20H31N3O19P2 (679.1027)


UDP-N-acetyl-alpha-D-muramic acid is a UDP-N-acetyl-D-muramate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramate(3-). A nucleoside diphosphate sugar which is formed from UDP-N-acetylglucosamine and phosphoenolpyruvate. It serves as the building block upon which peptidoglycan is formed.

   

(4beta,12R)-12,13-epoxytrichothec-9-en-4-yl acetate

(4beta,12R)-12,13-epoxytrichothec-9-en-4-yl acetate

C17H24O4 (292.1675)


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

   

Deoxy-5-methylcytidylic acid

Deoxy-5-methylcytidylic acid

C10H16N3O7P (321.0726)


   

Arginine, ethyl ester

Arginine, ethyl ester

C8H18N4O2 (202.143)


   

4-Oxohex-2-enedioate

4-Oxohex-2-enedioate

C6H6O5 (158.0215)


   

beta-Alanyl-L-lysine

beta-Alanyl-L-lysine

C9H19N3O3 (217.1426)


   

3-O-Acetylhamayne

3-O-Acetylhamayne

C18H19NO5 (329.1263)


   

CID 443409

CID 443409

C19H25NO2 (299.1885)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

   

N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide

N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide

C6H9N5O2 (183.0756)


   

[[(2R,3S,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H15N4O14P3 (507.9798)


   

Uridine diphosphate-N-acetylgalactosamine 4-sulfate

Uridine diphosphate-N-acetylgalactosamine 4-sulfate

C17H27N3O20P2S (687.0384)


   

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

   

Dihydromorphine

Dihydromorphine

C17H21NO3 (287.1521)


D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics

   

4-HEPTYLPHENOL

4-N-HEPTYLPHENOL

C13H20O (192.1514)


   

ST 28:5;O7

11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 17-butyrate, 21-propionate

C28H40O7 (488.2774)


D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AB - Corticosteroids, moderately potent (group ii) C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000893 - Anti-Inflammatory Agents Same as: D01886

   

O-Ethylphenol

O-Ethylphenol

C8H10O (122.0732)


   

Isopropylbenzene

Isopropylbenzene

C9H12 (120.0939)


   

1-Pyrroline

3,4-Dihydro-2H-pyrrole

C4H7N (69.0578)


   

THIOBENZAMIDE

THIOBENZAMIDE

C7H7NS (137.0299)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents

   

Episterol

(3beta,5alpha)-Ergosta-7,24(28)-dien-3-ol

C28H46O (398.3548)


   

Dioxindole

1,3-Dihydro-3-hydroxy-2H-indol-2-one

C8H7NO2 (149.0477)


D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors

   

FLUAZIFOP-BUTYL

Propanoic acid,2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, butyl ester

C19H20F3NO4 (383.1344)


D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

   

Levomethorphan

Levomethorphan

C18H25NO (271.1936)


A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D019141 - Respiratory System Agents > D000996 - Antitussive Agents C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents

   

dinitrobenzene

1,2-Dinitrobenzene

C6H4N2O4 (168.0171)


   

CYCLOHEXYL ACETATE

CYCLOHEXYL ACETATE

C8H14O2 (142.0994)


   

2,6-DIBROMOPHENOL

2,6-DIBROMOPHENOL

C6H4Br2O (249.8629)


A dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines. 2,6-Dibromophenol is an endogenous metabolite.

   

PCB 52

2,2,5,5-TETRACHLOROBIPHENYL

C12H6Cl4 (289.9224)


D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

   

2-Ene-vpa

2-N-Propyl-2-pentenoic acid

C8H14O2 (142.0994)


D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D009676 - Noxae > D013723 - Teratogens

   

4-Butylphenol

p-Hydroxybutylbenzene

C10H14O (150.1045)


   

Nirvanol

2,4-Imidazolidinedione,5-ethyl-5-phenyl-

C11H12N2O2 (204.0899)


D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

   

4-Hydroxystilbene

trans-4-hydroxystilbene;

C14H12O (196.0888)


   

5,6-Epoxyretinoic acid

(2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid

C20H28O3 (316.2038)


A retinoid obtained by epoxidation across the 5,6-double bond of retinoic acid. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

   

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

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

C30H48O3 (456.3603)


   

(9Z)-12-Hydroxyoctadec-9-enoic acid

(9Z)-12-Hydroxyoctadec-9-enoic acid

C18H34O3 (298.2508)


A hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12.

   

Afalanine

N-Acetyl-DL-phenylalanine

C11H13NO3 (207.0895)


C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent

   

4-CPP

2-(4-Chlorophenoxy)propionic acid

C9H9ClO3 (200.024)


   

dopamine 4-O-sulfate

dopamine 4-O-sulfate

C8H11NO5S (233.0358)


An aryl sulfate that is dopamine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group.

   

alpha-Hydroxytamoxifen

alpha-Hydroxytamoxifen

C26H29NO2 (387.2198)


   
   

Alcophosphamide

Alcophosphamide

C7H17Cl2N2O3P (278.0354)


D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards

   

HMMF

N-Hydroxymethyl-N-methylformamide

C3H7NO2 (89.0477)


   

Thiobenzamide S-oxide

Thiobenzamide S-oxide

C7H7NOS (153.0248)


   

4,4-Dihydroxybiphenyl

4,4-Dihydroxybiphenyl

C12H10O2 (186.0681)


   

alpha-Fluoro-beta-alanine

3-Amino-2-fluoropropionic acid

C3H6FNO2 (107.0383)


   

1,2-Didecanoylglycerol

1,2-Didecanoylglycerol

C23H44O5 (400.3189)


   

3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic Acid

3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic Acid

C24H38O4 (390.277)


   

caffeoylputrescine

N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

C13H18N2O3 (250.1317)


   

(8S)-2-Bromo alpha-ergocryptine

(8S)-2-Bromo alpha-ergocryptine

C32H40BrN5O5 (653.2213)


D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists

   

prostaglandin F1a

prostaglandin F1a

C20H36O5 (356.2563)


   

Mycalolide-B

Mycalolide-B

C52H74N4O17 (1026.5049)


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