mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of 19-(4-hydroxyphenyl)nonadecanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C/C=C/1\\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O</smiles> is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2S,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a plant metabolite, a radical scavenger, an anti-inflammatory agent, an antineoplastic agent, an antihypertensive agent, a NF-kappaB inhibitor, an apoptosis inducer, an antioxidant and a nutraceutical. It is a secoiridoid glycoside, a beta-D-glucoside, a methyl ester, a member of catechols, a diester and a member of pyrans.
The molecule <smiles>CN1C2=C(NC1=O)N=C(NC2=O)N</smiles> is an oxopurine that is guanine with an oxo group at position 8 and a methyl substituent at position 7. It has a role as a metabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
The molecule <smiles>C(Oc1c(cc(-c2ccccc2)c2ccc[nH+]c12)-c1ccccc1)c1ccccc1</smiles> is 8-benzyloxy-5,7-diphenylquinoline(1+). It is a conjugate acid of 8-benzyloxy-5,7-diphenylquinoline. It is also related to or classified as organic cation.
The molecule <smiles>CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the S-3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl derivative of CoA. Its functional parent is coenzyme A. It is a conjugate acid of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-). It is also related to or classified as glutaryl-CoAs .
The molecule <smiles>CC(C)(O)C(=O)C(O)=O</smiles> is 3-hydroxy-3-methyl-2-oxobutanoic acid. It is a conjugate acid of 3-hydroxy-3-methyl-2-oxobutanoate. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl</smiles> is a organochlorine compound that is 4,4'-dichlorodiphenylmethane in which one of the methylene hydrogens is replaced by a hydroxymethyl group. It has a role as a xenobiotic metabolite. It is a primary alcohol and a member of monochlorobenzenes. It derives from a 4,4'-dichlorodiphenylmethane.
The molecule <smiles>P([O-])([O-])([O-])=O.P([O-])([O-])([O-])=O.[Mg+2].[Mg+2].[Mg+2]</smiles> is A magnesium salt with C-H bonds. It is also related to or classified as inorganic magnesium salt.
The molecule <smiles>C(CC(=O)C(=O)[O-])CC(=O)[O-]</smiles> is dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 2-oxoadipic acid.
The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)O)O</smiles> is a prostaglandin H that consists of prostaglandin H1 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a bridged compound, an olefinic compound, an organic peroxide, an oxylipin, a prostaglandins H and a secondary alcohol. It derives from a prostaglandin H1. It is a conjugate acid of a 19-hydroxyprostaglandin H1(1-).
The molecule <smiles>COC1=CC(=CC(=C1O)OC)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC</smiles> is a diarylheptanoid that is (4E)-hept-4-en-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 7. It has been isolated from the rhizomes of Zingiber officinale. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols.
The molecule <smiles>c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12</smiles> is 9,10-bis(phenylethynyl)anthracene. It has the role of fluorochrome. It is also related to or classified as benzenes, anthracenes, arylacetylene.
The molecule <smiles>CC(C)(O)C(=O)C([O-])=O</smiles> is 3-hydroxy-3-methyl-2-oxobutanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)O</smiles> is the (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites. It is a 2-hydroxy-4-methylvaleric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a (R)-2-hydroxy-4-methylpentanoic acid.
The molecule <smiles>CC/C=C\\CC(C(/C=C/C=CC=CC=CC(CCCCCC(=O)O)O)O)O</smiles> is a docosanoid that is (14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate.
The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)OC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-])OC(=O)C4=CC(=C(C=C4)Br)[N+](=O)[O-]</smiles> is a member of the class of benzophenones that is benzophenone substituted by (4-bromo-3-nitrobenzoyl)oxy groups at positions 1 and 4. It is a benzoate ester, an organobromine compound, a C-nitro compound and a member of benzophenones.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-).
The molecule <smiles>C=1(C2=CC=CC=C2C3=NN=NN3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC=5C=CC(=CC5C1Br)CN6C(=NC(=C6C(=O)[O-])Cl)CCCC</smiles> is zolarsartan-1-N-beta-D-glucuronide(2-). It is also related to or classified as beta-D-glucuronoside(1-) . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)[O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CN)C#N.C(CN)C#N.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile. It has a role as an antineoplastic agent, an antirheumatic drug, a collagen cross-linking inhibitor and a plant metabolite. It contains a beta-ammoniopropionitrile.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)Cl)C</smiles> is a butan-4-olide having a (4-chlorophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of monochlorobenzenes.
The molecule <smiles>CSC(=O)[C@H](O)COP(O)(O)=O</smiles> is the methyl thiolester of 3-phospho-1-thio-D-glyceric acid. It is a conjugate acid of S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-).   It is also related to or classified as thioester . It is also related to or classified as carbohydrate acid ester, aldonate ester phosphate.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> is N-[(5S,6S,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]N1CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC1=O</smiles> is A hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine E. It has the role of siderophore. It is also related to or classified as hydroxamic acid anion.
The molecule <smiles>CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is glutaryl-CoA. Its functional parent is 3-hydroxy-3-methylglutaric acid. It is a conjugate acid of 3-hydroxy-3-methylglutaryl-CoA(5-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as omega-carboxyacyl-CoA .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O</smiles> is a member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wall and fungal cell death. (NCIO4) It has a role as an ergosterol biosynthesis inhibitor, an antifungal drug, an EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor and an antileishmanial agent. It is a member of triazoles, a member of fluorobenzenes, a tertiary alcohol, a member of 1,3-thiazoles and a nitrile.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12</smiles> is an acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCN1C(=CC(=O)C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of karetazan. It is a conjugate base of a karetazan.
The molecule <smiles>CC(=O)OCCC(CO)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O</smiles> is an organic anion that is the conjugate base of versiconol acetate, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versiconol acetate.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H](N=C(C(C1)(C)C)C(=O)[O-])C(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is 2,3,4,5-tetrahydrodipicolinate(2-). It is also related to or classified as tetrahydropyridine.
The molecule <smiles>C[C@H](CC/C=C(\\C)/CCC=C(C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC(C)C(=C)C)C=C</smiles> is a triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a C30 botryococcene.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]</smiles> is a quinoline N-oxide carrying a nitro substituent at position 4. It has a role as a carcinogenic agent. It is a C-nitro compound and a quinoline N-oxide.
The molecule <smiles>O(C1=CC=C(CC=C)C=C1)C(=O)C</smiles> is Chavicol acetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1(=C(NC(=O)NC1=O)O)[O-]</smiles> is a barbiturate anion resulting from deprotonation of the carbon bearing the hydroxy group of dialuric acid. Major microspecies at pH 7.3 It is a conjugate base of a dialuric acid.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C6=CC=CC=C6</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits cytotoxic and antitubercular properties. It has a role as an antineoplastic agent, an antitubercular agent, a NF-kappaB inhibitor and a plant metabolite. It is a benzoate ester, a bridged compound, an acetate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
The molecule <smiles>C=1C=CC(=C(C1)C2=N[C@](CS2)(C3SC[C@](N3)([C@H](C(C4=N[C@](CS4)(C(O)=O)C)(C)C)O)[H])[H])O</smiles> is A member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has the role of siderophore. It has the role of bacterial metabolite. It is a conjugate acid of yersiniabactin(1-).  It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as monocarboxylic acid, thiazolidines.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> is N-[(5R,6S,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an ergostanoid that is 5alpha-ergost-7-ene substituted by a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid and an ergostanoid.
The molecule <smiles>[Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]</smiles> is an inorganic calcium salt having silicate as the counterion. It has the role of antacid. It has the role of food anticaking agent. It has the role of flame retardant. It is also related to or classified as inorganic calcium salt.
The molecule <smiles>C1[C@@]([C@@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC=C(C=C3)O)O</smiles> is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.
The molecule <smiles>C1=CC(=CC(=C1)C(F)(F)F)CCCO</smiles> is an organofluorine compound that is 3-phenylpropan-1-ol bearing a trifluoromethyl group at position 3 on the phenyl ring. It is an organofluorine compound and a member of propan-1-ols.
The molecule <smiles>CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C</smiles> is a cyclodepsipeptide that is (together with pristinamycin IIA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. Its functional parent is sphingosine. It is also related to or classified as ammonium betaine, phosphosphingolipid, phosphocholines.
The molecule <smiles>C1=CC(=CC=C1C(F)(F)F)O</smiles> is a member of the class of (trifluoromethyl)benzenes that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of phenols and a member of (trifluoromethyl)benzenes. It derives from a (trifluoromethyl)benzene and a p-cresol.
The molecule <smiles>N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C(O)=O</smiles> is l-homocysteine substituted at sulfur by a 5'-deoxyinosin-5'-yl group. It is also related to or classified as homocysteines.
The molecule <smiles>CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a butylglucosinolate.
The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O</smiles> is a beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has a role as a metabolite. It is a beta-diketone, a polyphenol and a diarylheptanoid. It derives from a curcumin.
The molecule <smiles>C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is 4-methylthio-2-oxobutanoate. It is also related to or classified as carboxylic acid anion . It is also related to or classified as sulfonium betaine.
The molecule <smiles>C1=CC(=C(C=C1C(=O)[O-])C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O</smiles> is the anionic form of a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye. It derives from a fluorescin.
The molecule <smiles>C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O</smiles> is the 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods. It is a dihydroxybenzoic acid and a benzoate ester. It is a conjugate acid of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a CMP-sugar having 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It is a conjugate acid of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-).
The molecule <smiles>Sc1ccccn1</smiles> is pyridine substituted at C-2 by a sulfanyl group. It has the role of allergen. It has the role of fluorescence quencher.  It is also related to or classified as aryl thiol . It is also related to or classified as pyridines.
The molecule <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)CC(C)C)SC1)[C@@H](C(=O)O[C@H](C=2SC=C(N2)C(=O)OC)C(O)(C)C)C)C</smiles> is Lyngbyabellin F. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O</smiles> is the (1S,2R)-stereoisomer of isocitric acid. It is a conjugate acid of L-threo-isocitrate(3-). It is also related to or classified as isocitric acid .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\C[C@@H](CC(=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)O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA; major species at pH 7.3. It is a (S)-3-hydroxyacyl-CoA(4-), a long-chain fatty acyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA.
The molecule <smiles>CC(=O)[C@@H](C(=O)[O-])N</smiles> is a 3-oxo monocarboxylic acid anion and a L-alpha-amino acid anion. It derives from a butyrate. It is a conjugate base of a L-2-amino-3-oxobutanoic acid and a L-2-amino-3-oxobutanoic acid zwitterion.
The molecule <smiles>CC(C)CCCCC(=O)C1=C(COC1=O)COP(=O)(O)O</smiles> is a butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is an enone, a butenolide and a monoalkyl phosphate. It is a conjugate acid of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-).
The molecule <smiles>[O-]C(=O)CCCC[C@@H](S)CCS</smiles> is A dihydrolipoate that is the conjugate base of (R)-dihydrolipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydrolipoate .