Exact Mass: 278.0927478
Exact Mass Matches: 278.0927478
Found 500 metabolites which its exact mass value is equals to given mass value 278.0927478,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Sulfamethazine
Sulfamethazine is only found in individuals that have used or taken this drug. It is a sulfanilamide anti-infective agent. It has a spectrum of antimicrobial action similar to other sulfonamides. [PubChem]Sulfonamides inhibit the enzymatic conversion of pteridine and p-aminobenzoic acid (PABA) to dihydropteroic acid by competing with PABA for binding to dihydrofolate synthetase, an intermediate of tetrahydrofolic acid (THF) synthesis. THF is required for the synthesis of purines and dTMP and inhibition of its synthesis inhibits bacterial growth. Pyrimethamine and trimethoprim inhibit dihydrofolate reductase, another step in THF synthesis, and therefore act synergistically with the sulfonamides. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides Widely-used, short acting sulfonamide. Potential food contaminant in animal products arising from its veterinary use C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; INTERNAL_ID 1008
Tuliposide A
Tuliposide a is a member of the class of compounds known as hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Tuliposide a is soluble (in water) and a very weakly acidic compound (based on its pKa). Tuliposide a can be found in garden onion, which makes tuliposide a a potential biomarker for the consumption of this food product.
Dibenz[a,h]anthracene
D009676 - Noxae > D002273 - Carcinogens Dibenz[a,h]anthracene (DBA) is a polycyclic aromatic hydrocarbon (PAH) of considerable tumorigenicity. Dibenz[a,h]anthracene results in DNA adduct formation leading to the activation of a DNA damage response. Dibenz[a,h]anthracene induces cell cycle arrest and apoptosis via both Tp53-dependent and Tp53-independent mechanisms[1][2].
Dibenz[a,c]anthracene
Pentalenolactone F
A tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E.
6-Tuliposide A
A 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose.
Artecanin
Artecanin belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Artecanin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Artecanin can be found in sweet bay, which makes artecanin a potential biomarker for the consumption of this food product.
2-[2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
Gamma-Glutamylmethionine
gamma-Glutamylmethionine is a dipeptide composed of gamma-glutamate and methionine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. gamma-Glutamylmethionine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. gamma-Glutamylmethionine is found in onion-family vegetables. It is isolated from the seeds of onion (Allium cepa), kidney bean (Phaseolus vulgaris), mung bean (Vigna radiata), garlic (Allium sativum), and black gram (Vigna mungo).
Marasmone
Marasmone is found in mushrooms. Marasmone is a constituent of Marasmius oreades (fairy ring mushroom) Constituent of Marasmius oreades (fairy ring mushroom). Marasmone is found in mushrooms.
Achimilic acid
Achimillic acid C is found in herbs and spices. Achimillic acid C is a constituent of Achillea millefolium (yarrow). Constituent of Achillea millefolium (yarrow). Achimillic acid B is found in herbs and spices.
Isomarasmone
Isomarasmone is found in mushrooms. Isomarasmone is a constituent of Marasmius oreades (fairy ring mushroom) Constituent of Marasmius oreades (fairy ring mushroom). Isomarasmone is found in mushrooms.
Solanolone
Solanolone is found in potato. Solanolone is a constituent of potato tubers infected with Phoma exigua var. foveata. Constituent of potato tubers infected with Phoma exigua variety foveata. Solanolone is found in potato.
3,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
11-Hydroxy-12-methoxydihydrokawain
11-Hydroxy-12-methoxydihydrokawain is found in beverages. 11-Hydroxy-12-methoxydihydrokawain is a constituent of Piper methysticum (kava). FDA advises against use of kava in food due to potential risk of severe liver damage (2002)
Glutamylmethionine
Glutamylmethionine is a dipeptide composed of glutamate and methionine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Glutamylmethionine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Methionyl-Glutamate
Methionyl-Glutamate is a dipeptide composed of methionine and glutamate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
Isovalerylglucuronide
Isovaleryl glucuronide has been identified in the urine of patients with isovaleric acidemia made possible by using gas chromatograph-mass spectrometry (GC-MS). Isovaleryl glucuronide is more likely to be excreted when the amount of urinary 3-hydroxyisovaleric acid excretion is high. Isovaleryl glucuronide is more likely to be excreted when the amount of urinary 3-hydroxyisovaleric acid excretion is high. (PMID: 6547525). Isovaleric acidemia is caused by mutation in the isovaleryl CoA dehydrogenase gene and is closely related to maple syrup urine disease. It presents in two forms: the acute neonatal form, leading to massive metabolic acidosis from the first days of life and rapid death and a chronic form in which periodic attacks of severe ketoacidosis occur with asymptomatic intervening periods. (OMIM 243500). Isovaleryl glucuronide has been identified in the urine of patients with isovaleric acidemia made possible by using gas chromatograph-mass spectrometry (GC-MS). Isovaleryl glucuronide is more likely to be excreted when the amount of urinary 3-hydroxyisovaleric acid excretion is high. Isovaleryl glucuronide is more likely to be excreted when the amount of urinary 3-hydroxyisovaleric acid excretion is high. (PMID: 6547525)
2beta,9xi-Dihydroxy-8-oxo-1(10),4,11(13)-germacratrien-12,6alpha-olide
2beta,9xi-Dihydroxy-8-oxo-1(10),4,11(13)-germacratrien-12,6alpha-olide is found in herbs and spices. 2beta,9xi-Dihydroxy-8-oxo-1(10),4,11(13)-germacratrien-12,6alpha-olide is isolated from Tanacetum vulgare (tansy). Isolated from Tanacetum vulgare (tansy). 2beta,9xi-Dihydroxy-8-oxo-1(10),4,11(13)-germacratrien-12,6alpha-olide is found in herbs and spices.
1,2-Dihydrotanshinquinone
N-(2-Hydroxyethyl)ethylenediaminetriacetic acid
C10H18N2O7 (278.11139579999997)
D064449 - Sequestering Agents > D002614 - Chelating Agents
N-(4-Aminobutyl)-2-Naphthalenesulfonamide
C14H18N2O2S (278.10889280000004)
Canin
Dihydrotanshinone
N-gamma-Glutamylcysteine ethyl ester
Methylenetanshinquinone
Raxofelast
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
Sulfisomidine
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides
Citflavanone
Citflavanone is a member of the class of compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Citflavanone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Citflavanone can be found in sweet orange, which makes citflavanone a potential biomarker for the consumption of this food product.
5-hydroxyindole thiazolidine carboxylate
5-hydroxyindole thiazolidine carboxylate belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 5-hydroxyindole thiazolidine carboxylate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-hydroxyindole thiazolidine carboxylate can be found in a number of food items such as biscuit, common pea, black salsify, and guava, which makes 5-hydroxyindole thiazolidine carboxylate a potential biomarker for the consumption of these food products.
Dihydrotanshinone_I
Dihydrotanshinone I is an abietane diterpenoid. It has a role as an anticoronaviral agent. Dihydrotanshinone I is a natural product found in Salvia miltiorrhiza, Salvia przewalskii, and other organisms with data available. See also: Salvia Miltiorrhiza Root (part of). Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV. Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV.
11beta,13-Dihydrolactucin
A sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory
1,13-Bis-O-desacetyl-1-oxoafraglaucolide
Dihydrotanshinone I
Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV. Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV.
1,10:2,3-Diepoxy-4-hydroxy-11(13)-guaien-12,6-olide
SULFISOMIDINE
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides
TRIPHENYLPHOSPHINE OXIDE
CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8827; ORIGINAL_PRECURSOR_SCAN_NO 8826 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8840; ORIGINAL_PRECURSOR_SCAN_NO 8839 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8870; ORIGINAL_PRECURSOR_SCAN_NO 8869 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8871; ORIGINAL_PRECURSOR_SCAN_NO 8868 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8916; ORIGINAL_PRECURSOR_SCAN_NO 8915 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8887; ORIGINAL_PRECURSOR_SCAN_NO 8885 CONFIDENCE standard compound; INTERNAL_ID 2472 CONFIDENCE standard compound; INTERNAL_ID 8813 CONFIDENCE standard compound; INTERNAL_ID 8250 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3587 EAWAG_UCHEM_ID 3587; CONFIDENCE standard compound
2-Cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enethioamide
2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
thiaminium carboxylate betaine
An ammonium betaine that is the conjugate base of thiamine(1+) carboxylic acid arising from the deprotonation of the carboxy group.
(2E,6beta,8beta,9beta,10beta)-form-6,9-Dihydroxy-4-oxo-1(5),2,11(13)-xanthatrien-12,8-olide|6beta,9beta-dihydroxy-8-epi-xanthatin
4,5-dihydroxy-3-methyl-2-{[(3R)-tetrahydro-2,2-dimethyl-5-oxofuran-3-yl]methyl}benzaldehyde|lycifuranone B
2,5,7,8-tetrahydroxy-3,6-diethyl-1,4-naphthoquinone
(1alpha,4E,6alpha,8beta.10alpha,14alpha)-1,10:8,14-Diepoxy-14-hydroxy-4,11(13)-germacradien-12,6-olide
4beta,5beta-epoxyxanthatin-1alpha,44a-endoperoxide
2,3-Dimethyloxirane-2-carboxylic acid 2-(3-methyloxiran-2-yl)-4-methoxyphenyl ester
(1alpha,2beta,5alpha,6alpha,8alpha,10alpha)-1,10-Epoxy-2,8-dihydroxy-3,11(13)-guaiadien-12,6-olide
4-hydroxy-4a,7-dimethoxy-4,4a-dihydrodibenzo-p-dioxin-2(3H)-one
8,13-dihydroxy-1-oxo-germacra-4,7(11),10(14)-trien-6alpha,12-olide
3-Formyl-2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran
7,8-Di-Me ether,5-Ac-5,7,8-Trihydroxy-2-methyl-4H-1-benzopyran-4-one
15-hydroxygermacra-1(10),4-dien-(12,6);(14,8)-diolide
(S)-(-)-pulvilloric acid|(S)-8-Hydroxy-6-oxo-3-pentyl-4,6-dihydro-3H-isochromen-7-carbonsaeure|(S)-8-hydroxy-6-oxo-3-pentyl-4,6-dihydro-3H-isochromene-7-carboxylic acid|(S)-Pulvilloric acid
1-(2,2-Dimethyl-5,6-dimethoxy-7-hydroxy-2H-1-benzopyran-8-yl)ethanone
1-Oxo-2alpha,5alpha-peroxyeudesm-3-en-11betaH-12,6alpha-olide
1alpha,8alpha-dihydroxy-2-oxo-eudesman-3,7(11)-dien-8,12-olide|1alpha,8alpha-dihydroxy-2-oxo-eudesman-3,7(11)-dien-8beta,12-olide
8-(4-hydroxy-3-methylbutoxy)-7-methoxy-2H-chromen-2-one|deoxylacarol|desoxylacarol
8-oxo-2alpha-9-dihydroxy-trans,trans-germacra-1(10),4-dien-trans-6,12-olide
(1R,2S,5R)-2-(3-methoxy-4,5-methylenedioxyphenyl)-3,7-dioxa-6-oxobicyclo<3.3.0>octane|(1R,2S,5R)-2-(3-methoxy-4,5-methylenedioxyphenyl)-3,7-dioxa-6-oxobicyclo[3.3.0]octane
1-Desoxy-1alpha-peroxy-rupicolin A|1-desoxy-1alpha-peroxy-rupicolin-B
(4R*,5S*,6S*,7R*,8S*,10R*)-4,8-Dihydroxy-1-oxoeudesma-2,7(11)-dien-6,12-olide
5-Hydroxy-6-(1-hydroxyethyl)-2,7-dimethoxy-1,4-naphthoquinone
3-(3-acetoxymethyl-2-hydroxybut-3-enyl)-4-hydroxyacetophenone
1-[2,3-dihydro-6-hydroxy-4,7-dimethoxy-2S-(prop-1-en-2-yl)benzofuran-5-yl]ethanone
A natural product found in Cyperus teneriffae.
(2R,4aR,6R,8aS,9aS)-6,9a-dihydroxy-3,8a-dimethyl-4,4a,6,8a,9,9a-hexahydro-2H-spiro[naphtho[2,3-b]furan-5,2-oxiran]-2-one|(20R,4aR,6R,8aS,9aS)-6,9a-dihydroxy-3,8a-dimethyl-4,4a,6,8a,9,9a-hexahydro-2H-spiro[naphtho[2,3-b]furan-5,20-oxiran]-2-one|linderolide A
4beta,5alpha-dihydroxy-1-oxoeudesma-2,11(13)-dien-12,6beta-olide
(2R,4aR,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-4,4a,8,8a,9,9a-hexahydro-2H-spiro[naphtho[2,3-b]furan-5,2-oxirane]-2,6(7H)-dione|(20R,4aR,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-4,4a,8,8a,9,9a-hexahydro-2H-spiro[naphtho[2,3-b]furan-5,20-oxirane]-2,6(7H)-dione|linderolide B
lawsonaphthoate C|methyl 1,6-dihydroxy-4,5-dimethoxy naphthalene-2-carboxylate
2,3-Dimethoxy-4,6-dihydroxy-1,2,3,4-tetrahydrodibenzofuran-1-one
(E)-4-O-beta-D-glucopyranosyl-3-methylbut-2-enoic acid|dunnianoside J
1alpha,8alpha-epidioxy-4alpha-hydroxy- 5alphaH-guai-7(11),9-dien- 12,8-olide
(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one|monodictysin B
10beta-hydroxy-5-oxo-1beta,2alpha-epoxygermacra-3Z,11(13)-dien-12,6alpha-olide
6-(beta-methoxypropionyl)-1,3-dimethyl-lumazine|6-beta-methoxypropionyl-1,3-dimethyllumazine
11alpha-11-Hydroxy-1,12-dioxo-7-drimen-15,11-olide
1-Oxo-8alpha-hydroxy-4alpha,5alpha-epoxyeudesm-2-en-11betaH-12,6alpha-olide|4alpha,5alpha-Epoxide-(6alpha,8alpha,11betaH)-8-Hydroxy-1-oxo-24-eudesmadien-12,6-olide
1,10-dioxo-1,10-deoxy-1,10-secogorgonolide|4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)-tetrahydrofuran-2-yl]-cyclopent-4-ene-1,3-dione
1beta,4alpha-dihydroxy-2alpha,3alpha-epoxy-eudesma-7(11),8-dien-8,12-olide
6beta,8alpha-dihydroxy-1-oxoeremophila-7(11),9(10)-diene-12,8-olide
4-hydroxyphenethyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl)acetate
1,10-epoxy-4-germacrene-12,8:15,6-diolide|11beta,13-dihydrodeoxymikanolide
1alpha,4alpha,8alpha-trihydroxyguaia-2,9,11(13)-triene-12,6alpha-olide
7alpha,8alpha-epoxy-eremophilan-12beta,8beta(14beta,6alpha)-diolide
Danshen extract
Methylenetanshinquinone is a natural product found in Salvia miltiorrhiza, Salvia trijuga, and Salvia paramiltiorrhiza with data available. 1,2-Dihydrotanshinquinone is a natural product found in Salvia miltiorrhiza, Salvia przewalskii, and Salvia yunnanensis with data available.
Ulopterol
Ulopterol is a natural product found in Coleonema album, Baccharis pedunculata, and other organisms with data available.
sulfamethazine
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides A sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8847; ORIGINAL_PRECURSOR_SCAN_NO 8846 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8855; ORIGINAL_PRECURSOR_SCAN_NO 8853 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8878; ORIGINAL_PRECURSOR_SCAN_NO 8876 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8904; ORIGINAL_PRECURSOR_SCAN_NO 8903 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8916; ORIGINAL_PRECURSOR_SCAN_NO 8915 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8901; ORIGINAL_PRECURSOR_SCAN_NO 8900 CONFIDENCE standard compound; INTERNAL_ID 4099 CONFIDENCE standard compound; INTERNAL_ID 8503 CONFIDENCE standard compound; EAWAG_UCHEM_ID 181 CONFIDENCE standard compound; INTERNAL_ID 1008
3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one
C14H14O6_6H-Dibenzo[b,d]pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7,9-tetrahydroxy-4a-methyl
C15H18O5_(3S,3aR,4S,9aS,9bR)-4-Hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
C15H18O5_3H-2-Benzopyran-3-one, 1-(3-furanyl)-1,4,6,7,8,8a-hexahydro-4,6-dihydroxy-5,8a-dimethyl
C11H18O8_4-(beta-D-Glucopyranosyloxy)-2-methylenebutanoic acid
(1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradeca-2,5-diene-5-carboxylic acid
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one
(3E)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione
(3aR,4R,6E,10Z,11aR)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
triphenylphosphineoxide
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1081
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one [IIN-based: Match]
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one [IIN-based on: CCMSLIB00000848848]
(3aR,4R,6E,10Z,11aR)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde_major
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one_major
2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid_major
(1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradeca-2,5-diene-5-carboxylic acid_major
(1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹?.0?,¹?]tetradeca-2,5-diene-5-carboxylic acid
DIHYDRO TANSHINONE
Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV. Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV.
11-Hydroxy-12-methoxydihydrokawain
N-gamma-L-Glutamyl-L-methionine
Marasmone
Isomarasmone
2b,9X-Dihydroxy-8-oxo-1(10),4,11(13)-germacratrien-12,6a-olide
Achimilic acid
ethyl 6,7-dimethoxy-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate
1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose
3-(5,7-Dimethoxy-4-oxo-4H-chromen-2-yl)propanoic acid
chloroethene,ethenyl acetate,3-hydroxypropyl prop-2-enoate
12-Bromododecanoic Acid
A bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position.
5-(ISOPROPYLSULFONYL)-2-(3-PYRIDYL)PYRIMIDIN-4-AMINE
egualen
C15H18O3S (278.09765980000003)
C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent
Clidanac
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
benzyl 4-[amino(thiocarbonyl)]piperidine-1-carboxylate
C14H18N2O2S (278.10889280000004)
4,4,5,5-TETRAMETHYL-2-(5-(TRIFLUOROMETHYL)THIOPHEN-2-YL)-1,3,2-DIOXABOROLANE
Propanedioic acid,2-(tetrahydro-1,1-dioxido-3-thienyl)-, 1,3-diethyl ester
5-(ISOPROPYLSULFONYL)-2-(2-PYRIDYL)PYRIMIDIN-4-AMINE
3,4-DIFLUORO-3,4-DIMETHOXYBENZOPHENONE
C15H12F2O3 (278.07544659999996)
N-Ethyl-N-(2-hydroxyethyl)-1,4-phenylenediamine sulfate
3-(4-OXO-3,4,5,6,7,8-HEXAHYDRO-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-2-YL)-PROPIONIC ACID
METHYL 3,3-DIFLUORO-5-METHOXY-[1,1-BIPHENYL]-4-CARBOXYLATE
C15H12F2O3 (278.07544659999996)
METHYL 3,5-DIFLUORO-2-METHOXY-[1,1-BIPHENYL]-4-CARBOXYLATE
C15H12F2O3 (278.07544659999996)
3-(4-METHOXY-PHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
1-hydroxy-5-nitro-3-oxidospiro[benzimidazol-3-ium-2,1-cyclohexane]-4-imine
(4-HYDROXYMETHYL-2-PYRIDIN-3-YL-OXAZOLIDIN-4-YL)-METHANOL
Methanol,1,1-(1,1,3,3-tetramethyl-1,3-disiloxanediyl)bis-, 1,1-diacetate
TERT-BUTYL (4-FORMYLBENZO[D]THIAZOL-2-YL)CARBAMATE
2-(7-METHOXYQUINOLIN-4-YL)-1-(PYRIDIN-2-YL)ETHANONE
ETHYL 4-(4-FLUOROPHENYL)-1 2 3 4-TETRAH&
C14H15FN2O3 (278.10666519999995)
ethyl (4-ethoxycarbonyl-5-pyrazolyl)aminomethylenecyanoacetate
2-(4-NITROPHENYL)-4,4,5,5-TETRAMETHYLIMIDAZOLINE-3-OXIDE-1-OXYL
chloroethene,ethenyl acetate,2-hydroxypropyl prop-2-enoate
1-(BICYCLO[3.1.0]HEXAN-3-YL)-6-(METHYLSULFONYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE
CL 218872
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants CL 218872 is a selective and orally active benzodiazepine of α1 subunit-containing GABAAreceptor with a Ki of 130 nM. CL 218872 exerts anxiolytic and anticonvulsant in vivo[1].
2-Fluoro-2-deoxy-1,3,5-tri-O-acetyl-α-D-arabinofuranose
4-([(2-PYRIDINYLMETHYL)AMINO]METHYL)BENZOIC ACID HYDROCHLORIDE
(3-NITRO-5-(PIPERIDINE-1-CARBONYL)PHENYL)BORONIC ACID
4-(3-Chloropropyl)piperazine-1-ethanol dihydrochloride
3-(Piperidin-3-ylmethoxymethyl)-pyridine dihydrochloride
(3Z)-4-(1,3-Benzodioxol-5-yl)-3-(ethoxycarbonyl)-3-butenoic acid
Rilmenidine phosphate
Rilmenidine phosphate, an innovative antihypertensive agent, is an orally active, selective I1 imidazoline receptor agonist. Rilmenidine phosphate is an alpha 2-adrenoceptor agonist. Rilmenidine phosphate induces autophagy. Rilmenidine phosphate acts both centrally by reducing sympathetic overactivity and in the kidney by inhibiting the Na+/H+ antiport. Rilmenidine phosphate modulates proliferation and stimulates the proapoptotic protein Bax thus inducing the perturbation of the mitochondrial pathway and apoptosis in human leukemic K562 cells [1][2][3].
(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
5-(3,4,5-trimethoxyphenyl)-4H-pyrazole-3-carboxylic acid
Bimakalim
D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents C26170 - Protective Agent > C2079 - Cardioprotective Agent
2-Amino-4-[(3,4-diaminophenyl)sulfonyl]phenylamine
3-METHYL-5-PHENOXY-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
methyl 2-[(1-chloro-3,4-dihydronaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
(4-Benzylmorpholin-2-Yl)Methanamine Dihydrochloride
1-(4-METHOXY-BENZYL)-PYRROLIDIN-3-YLAMINE DIHYDROCHLORIDE
1-(3-METHOXY-BENZYL)-PYRROLIDIN-3-YLAMINE DIHYDROCHLORIDE
8-(BENZO[D][1,3]DIOXOL-5-YL)-1,4-DIOXASPIRO[4.5]DECAN-8-OL
ethyl (E)-3-(4-methyl-1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate
2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
(3-ISOBUTOXY-5-(TRIFLUOROMETHOXY)PHENYL)BORONIC ACID
2-(TERT-BUTYL)-4,5,6-TRIMETHYL-3-NITROPHENYL ISOTHIOCYANATE
C14H18N2O2S (278.10889280000004)
7-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridine
3-hydroxy-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
2-(4,4-dimethyl-2-oxo-2,4-dihydro-1h-benzo[d][1,3]oxazin-6-yl)benzonitrile
3-(4,4-DIMETHYL-2-OXO-2,4-DIHYDRO-1H-BENZO[D][1,3]OXAZIN-6-YL)BENZONITRILE
3-O-BENZYL-1,2-O-ISOPROPYLIDENE-ALPHA-D-XYLO-PENTODIALDO-1,4-FURANOSE
3-(2-P-TOLYLIMIDAZO[1,2-A]PYRIDIN-3-YL)ACRYLICACID
(3aR,5R,6S,6aS)-6-chloro-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
Boronic acid,B-[6-(phenylmethoxy)-2-naphthalenyl]-
2-(2-HYDROXYETHYLAMINO)-N-(3-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE
C11H13F3N2O3 (278.08782240000005)
ethyl 2-(4-oxo-6,7-dihydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3(5H)-yl)acetate
Methyl-(3-phenyl-isoxazol-5-ylmethyl)-amine OXALATE
Phosphonic acid,P-(1-naphthalenylmethyl)-, diethyl ester
4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-boronic acid pinacol ester
1-(morpholin-4-ylsulfonyl)piperidine-4-carboxylic acid
9-fluoro-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline,dihydrochloride
10-fluoro-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline,dihydrochloride
(1-Cbz-3-piperidine)carbothioamide
C14H18N2O2S (278.10889280000004)
(2z)-N-Biphenyl-4-Yl-2-Cyano-3-Hydroxybut-2-Enamide
1-(2-Chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester
Isosecotanapartholide
A sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase.
Ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
(5-chloro-1H-benzimidazol-2-yl)(4-methylpiperazin-1-yl)methanone
Ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate
3-[(2,4-Difluorophenoxy)methyl]-4-methoxybenzaldehyde
C15H12F2O3 (278.07544659999996)
8-chloro-7-propan-2-yloxy-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-4-one
N4-(3-fluorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
N-{[1,1-biphenyl]-4-yl}-5-methyl-1,2-oxazole-3-carboxamide
(3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
4-(4-Hydroxy-3-Methylphenyl)-6-Phenylpyrimidin-2(5h)-One
1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
3,9-Dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one
(1R,8R)-3,3-dimethyl-10,13-dioxo-11-oxatricyclo[6.5.0.01,5]tridec-6-ene-7-carboxylic acid
(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2-oxirane]-5-carboxylic acid
Monodictysin B
A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity.
(+)-Microdiplodiasone
An organic heterobicyclic compound that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 5 and 7, a methyl group at position 2 and a 5-oxotetrahydrofuran-2-yl group at position 2. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity.
Gualenic acid
C15H18O3S (278.09765980000003)
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
1-Methyl-2-[(phenylthio)methyl]-3-indolecarbonitrile
2-[(5-Acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester
benzotriazol-1-yl 1H-indole-5-carboxylate
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
N-[[2-(1-cyclohexenyl)ethylamino]-sulfanylidenemethyl]-2-furancarboxamide
C14H18N2O2S (278.10889280000004)
2-[[1-(2-Methoxyethyl)-5-tetrazolyl]thio]-1-phenylethanone
2-[(4-Ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]acetic acid methyl ester
1-Bicyclo[2.2.2]oct-2-enyl 4-methylbenzenesulonate
C15H18O3S (278.09765980000003)
N4-(4-fluorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
1-[3-(Trifluoromethyl)phenyl]-2-(phenylsilyl)ethane
6-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose
(4R)-2-[(5-hydroxy-1H-indol-3-yl)methyl]-4-thiazolidinecarboxylic acid
(6-Amino-1-benzyl-3-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-oxidoazanium
3,4,5-Trihydroxy-6-[(3-methylbutanoyl)oxy]oxane-2-carboxylic acid
8-(1,2-Dihydroxypropan-2-yl)-9-hydroxy-8,9-dihydrouro[2,3-h]chromen-2-one
3,4,5-Trihydroxy-6-(oxolan-2-ylmethoxy)oxane-2-carboxylic acid
(2S)-2-[2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
Benzo[k]tetraphene
D009676 - Noxae > D002273 - Carcinogens Dibenz[a,h]anthracene (DBA) is a polycyclic aromatic hydrocarbon (PAH) of considerable tumorigenicity. Dibenz[a,h]anthracene results in DNA adduct formation leading to the activation of a DNA damage response. Dibenz[a,h]anthracene induces cell cycle arrest and apoptosis via both Tp53-dependent and Tp53-independent mechanisms[1][2].
Glu-met
A dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage.
6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one
N-(4-Aminobutyl)-2-Naphthalenesulfonamide
C14H18N2O2S (278.10889280000004)
2beta,9xi-Dihydroxy-8-oxo-1(10),4,11(13)-germacratrien-12,6alpha-olide
gamma-Glu-Met
A dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage.
5-NIdR
5-NIdR (1-(β-D-2-Deoxyribofuranosyl)-5-nitroindole), an artificial nucleoside, exhibits the ability to inhibit the replication of DNA lesions generated by Temozolomide (HY-17364). 5-NIdR induces cancer cells apoptosis and arrests cell cycle at G0 phase. 5-NIdR enhances Temozolomide anti-tumor efficacy in murine glioblastoma model[1].