anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC(C(CC([O-])=O)C([O-])=O)C([O-])=O OC(C(CC([O-])=O)C([O-])=O)C([O-])=O is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as tricarboxylic acid trianion .
The molecule CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds It is a thienotriazolodiazepine, a member of monochlorobenzenes and a methyl ester. It is an enantiomer of a MS-566.
The molecule C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br is (6S,7R,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C12=C(C=CC(=C1C(C=3[C@](CC4C(O)(C3O)C(C([C@H]4N(C)C)=O)(O)C(=O)N)([C@]2(C)O)[H])=O)[O-])Cl C12=C(C=CC(=C1C(C=3[C@](CC4C(O)(C3O)C(C([C@H]4N(C)C)=O)(O)C(=O)N)([C@]2(C)O)[H])=O)[O-])Cl is product of the enzymatic hydroxylation of 4a of 7-chlorotetracycline (chebi:133598). Depicted in fig. 4 of the reference. It is also related to or classified as organic anion .
The molecule C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O is a dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a cyclopentapyrrole, an azabicycloalkane, a dipeptide and a dicarboxylic acid.
The molecule C\C=C\C=C1/C=CC2=C1C(=O)CCN2 C\C=C\C=C1/C=CC2=C1C(=O)CCN2 is A member of the class of cyclopentapyridines that is 2,3,4,5-tetrahydro-1H-cyclopenta[b]pyridine substituted by an oxo group at position 4 and by a (2E)-but-2-en-1-ylidene group at position 5. It is a polyketide natural product found in Streptomyces sp. It has the role of bacterial metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as piperidine alkaloid , cyclopentapyridine , cyclic ketone , olefinic compound .
The molecule OS(=O)(=O)Oc1c[nH]c2ccccc12 OS(=O)(=O)Oc1c[nH]c2ccccc12 is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has the role of human metabolite . Its functional parent is indoxyl . It is a conjugate acid of indoxyl sulfate(1-) . It is also related to or classified as indoles , aryl sulfate .
The molecule C1=CC(=O)NC=C1 is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has a role as a plant metabolite.
The molecule CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC is LSM-40973. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O is A beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. Its functional parent is delphinidin . It is a conjugate acid of delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .
The molecule C=1C=CC=C2NC=C(C12)OS(=O)(=O)[O-] C=1C=CC=C2NC=C(C12)OS(=O)(=O)[O-] is an  aryl sulfate oxoanion that is the conjugate base of indoxyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .
The molecule C/C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14E)-hexadecenoic acid. It is a conjugate acid of a (14E)-hexadecenoyl-CoA(4-).
The molecule [C@](C(O[C@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-] [C@](C(O[C@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-] is A glycopyrronium bromide that has (2S,3R)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is also related to or classified as glycopyrronium bromide  .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1C=C2[C@](C3=C([C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=C3)CC5)[C@@H]([C@H]2O)O)(C)CC1 O=C1C=C2[C@](C3=C([C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=C3)CC5)[C@@H]([C@H]2O)O)(C)CC1 is Blazeispirol V1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl is 1-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC(=CC=C1C(=O)O)N=C=S is the isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 4-isothiocyanatobenzoate.
The molecule CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-40976. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=C[C@@H]1C=C(C(=O)O1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tirucallane triterpenoid.
The molecule CC(=CCC1=CC2=C(C=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)C CC(=CCC1=CC2=C(C=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)C is an ester of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acide produced by Streptomyces sp.. It has the role of bacterial metabolite . Its functional parent is 1H-indole . Its functional parent is 4-deoxy-Delta(4)-beta-D-GlcpA .   It is also related to or classified as carboxylic ester  . It is also related to or classified as hexuronic acid , indoles , alpha,beta-unsaturated monocarboxylic acid .
The molecule OCC(O)COP(O)(=O)OCC(O)CO OCC(O)COP(O)(=O)OCC(O)CO is A glycerophosphoglycerol where both glycerol moieties are attached at primary positions. It is a conjugate acid of glycerophosphoglycerol(1-) . It is also related to or classified as glycerophosphoglycerols .
The molecule O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O is isochorismic acid. It is a conjugate acid of isochorismate(2-) . It is also related to or classified as 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid .
The molecule CS(=O)(=O)O is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. It has a role as an Escherichia coli metabolite. It is an alkanesulfonic acid and a one-carbon compound. It is a conjugate acid of a methanesulfonate.
The molecule CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-] is an organic chloride salt having 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining and is an active metabolite of methylene blue. It has a role as a histological dye, a fluorochrome, a drug metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a cardioprotective agent and an antidepressant. It contains a 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium.
The molecule C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
The molecule O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)C)OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)C)OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C is Camellianin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5 CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5 is (6S,7S,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions. Its functional parent is delphinidin . It is a conjugate acid of ternatin C5(2-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .
The molecule OC1CNC(C1)C(O)=O OC1CNC(C1)C(O)=O is A monohydroxyproline where the hydroxy group is located at the 4-position. It is found in  fibrillar collagen. It has the role of human metabolite . It is a conjugate acid of 4-hydroxyprolinate . It is also related to or classified as monohydroxyproline .
The molecule C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O is a ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position. It has a role as a human metabolite and a mouse metabolite. It is a N-glycosyl compound, a ribose triphosphate, a pyrimidone and an aminopyrimidine.
The molecule [C@@H]1(CC(O)CN1)C(O)=O [C@@H]1(CC(O)CN1)C(O)=O is the D-stereoisomer of 4-hydroxyproline. It is also related to or classified as 4-hydroxyproline  . It is also related to or classified as D-proline derivative .
The molecule CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6 is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine.
The molecule O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O is anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate acid of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-) . It is also related to or classified as monocarboxylic acid anion  .
The molecule [H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O [H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O is an L-alpha-amino acid that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a 1,2-dichlorovinyl group.   It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , L-cysteine thioether , non-proteinogenic L-alpha-amino acid .
The molecule OC(=O)CCCCCCCC\C=C\C(O)=O OC(=O)CCCCCCCC\C=C\C(O)=O is A monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has the role of plant hormone . It is also related to or classified as dicarboxylic acid .
The molecule NC(CCCC(N)C(O)=O)C(O)=O NC(CCCC(N)C(O)=O)C(O)=O is the amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. It has the role of Escherichia coli metabolite . Its functional parent is pimelic acid . It is a conjugate acid of 2,6-diaminopimelate(2-) . It is also related to or classified as dicarboxylic fatty acid , amino dicarboxylic acid .
The molecule C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
The molecule [C@H](C(=O)O)(CCC[C@H](C(=O)O)N)N [C@H](C(=O)O)(CCC[C@H](C(=O)O)N)N is A 2,6-diaminopimelic acid in which both chiral centres have R configuration. It is also related to or classified as 2,6-diaminopimelic acid  .
The molecule CCCCC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O is a 14,15-EET in which the epoxy moiety has 14S,15R-configuration. It is a conjugate acid of a (14S,15R)-EET(1-). It is an enantiomer of a (14R,15S)-EET.
The molecule O[C@H]1CCC2=CC=CC=C12 O[C@H]1CCC2=CC=CC=C12 is an indan-1-ol in which the carbon bearing the hydroxy group has S configuration. It is also related to or classified as indan-1-ol  .
The molecule O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@@H]([C@@H](C=C1)O)O)C)C)CC(C)C O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@@H]([C@@H](C=C1)O)O)C)C)CC(C)C is Aspochalasin I. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C.[K+].[K+] is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-1(2-).
The molecule NCC[C@H](N)C(O)=O NCC[C@H](N)C(O)=O is A 2,4-diaminobutyric acid that has S-configuration. It has the role of plant metabolite . Its functional parent is butyric acid . It is a conjugate acid of L-2,4-diaminobutyrate . It is also related to or classified as 2,4-diaminobutyric acid  .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-] is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are oleoyl and 6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe. It is a 3-sn-phosphatidyl-L-serine and a benzoxadiazole. It derives from an oleic acid.
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCCCC4)CO CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCCCC4)CO is LSM-40925. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O is dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups. It is also related to or classified as monocarboxylic acid anion  .
The molecule O1C(C1C2=CC(O)=C(C(O)=C2)CC=C(C)C)C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3 O1C(C1C2=CC(O)=C(C(O)=C2)CC=C(C)C)C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3 is 6-(4-{3-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]oxiran-2-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .
The molecule C1=CC(=CC=C1O)O is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones.
The molecule NCCC(N)C(O)=O NCCC(N)C(O)=O is A diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups. Its functional parent is butyric acid . It is also related to or classified as gamma-amino acid , diamino acid , non-proteinogenic alpha-amino acid .
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)CO)O)O)O)O is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannopyranosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO is (2S,3S)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [C@H](N)(C(=O)O)CCN [C@H](N)(C(=O)O)CCN is A 2,4-diaminobutyric acid that has R-configuration. It has the role of bacterial metabolite . Its functional parent is butyric acid . It is also related to or classified as 2,4-diaminobutyric acid  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by a (1->2) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-alpha-D-glucosamine.
The molecule C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.
The molecule CC1CCC2=CC=CC=C2C1=O CC1CCC2=CC=CC=C2C1=O is A member of the class of tetralins that is tetralin in which the hydrogens at positions 1 and 2 are replaced by oxo and methyl groups, respectively. It is also related to or classified as tetralins , aromatic ketone .
The molecule O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CC(C)C)C O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CC(C)C)C is [Asp3, ADMAdda5, Dhb7] microcystin LR. It is also related to or classified as peptide  .
The molecule CN1CCCCN2[C@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC CN1CCCCN2[C@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC is [(8S,9S,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [C@@H](C(=O)O)(CCC([C@H](C(=O)O)N)O)N [C@@H](C(=O)O)(CCC([C@H](C(=O)O)N)O)N is an amino dicarboxylic acid that is meso-2,6-diaminopimelic acid in which a hydrogen at position 3 has been replaced by a hydroxy group. It is a constituent of bacterial cell wall peptidoglycan. Its functional parent is meso-2,6-diaminopimelic acid . It is also related to or classified as amino dicarboxylic acid , 3-hydroxy carboxylic acid , non-proteinogenic alpha-amino acid .
The molecule C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl is a benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has a role as a xenobiotic, an environmental contaminant, a diuretic and an antihypertensive agent. It is a benzothiadiazine, a sulfonamide and an organochlorine compound.
The molecule COCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4 COCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4 is (6R,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule OS(=O)(=O)Oc1cccc2c1ccc1ccccc21 OS(=O)(=O)Oc1cccc2c1ccc1ccccc21 is 1-phenanthryl hydrogen sulfate. It is a conjugate acid of 1-phenanthryl sulfate . It is also related to or classified as phenanthryl hydrogen sulfate .
The molecule CC1(C2=CC=CC=C2N(C1=O)CC[NH+]3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of a LY-310762.