mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. Its functional parent is oscr#10. It is a conjugate acid of oscr#10-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C</smiles> is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has a role as a human metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid, a bile acid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate.
The molecule <smiles>O=C1N(C(=CC2=C1C(=O)C3=C(C(OC)=C(OC)C=4C3=CC=5C(=O)C=6C=C(O)C=C(C6C(C5C4OC)=O)O)C2=O)C)C(C(=O)O)CC7N=C(N)N(C7)C</smiles> is Enduracyclinone A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is 6''-p-Coumaroylprunin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>FC1=C(NC(=O)CC2=CC(=CC=C2)C(F)(F)F)C=C(OC2=C(C#N)C3=C(C=C2)N=C(NC(=O)C2CC2)S3)C=C1</smiles> is A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by (cyclopropanecarbonyl)amino, 4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy, and cyano groups at positions 2, 6 and 7, respectively. It is a potent pan-RAF inhibitor with IC50 of 1.4, 2.4 and 8.3 nM for CRAF, BRAF(V600E), BRAF(WT), respectively. It has the role of necroptosis inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of B-Raf inhibitor. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile .   It is also related to or classified as cyclopropylcarboxamide .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, benzothiazoles, (trifluoromethyl)benzenes.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Graveobioside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(=O)C(=O)NC(=O)N1</smiles> is an imidazolidinone that is imidazolidine which is substituted by oxo groups at positions 2, 4 and 5. It has a role as a human metabolite. It is an imidazolidinone and a hydracid. It derives from a hydride of an imidazolidine.
The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH3+])O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as primary ammonium ion .
The molecule <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H]</smiles> is A steroid glucosiduronic acid that is epitestosterone in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. Its functional parent is epitestosterone. It is a conjugate acid of epitestosterone 17-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 3-oxo steroid . It is also related to or classified as enone . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>C(CC(=O)[O-])C=O</smiles> is the conjugate base of 4-oxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 4-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a succinic semialdehyde.
The molecule <smiles>C1CNC(=O)NC1=O</smiles> is a pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>CC(C)OCC(=O)C</smiles> is a methyl ketone that is acetone substituted by an isopropoxy group at position 1. It has a role as a metabolite. It is a methyl ketone and an ether.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(CC(=O)O)O</smiles> is a 3-hydroxy fatty acid that is the 3-hydroxy derivative of tetracosanoic (lignoceric) acid. It derives from a tetracosanoic acid.
The molecule <smiles>[H][C@]1(CCCN1C(N)=N)C1=NC(=NO1)C1=CC(=C(OCC2=CC=C(C=C2)C(F)(F)F)C=C1)C(F)(F)F</smiles> is A 1,2,4-oxadiazole that is substituted by 3-(trifluoromethyl)-4-{[4-(trifluoromethyl)benzyl]oxy}phenyl and (2S)-1-carbamimidoylpyrrolidin-2-yl groups at positions 3 and 5, respectively. It is a potent inhibitor of sphingosine kinase 2 (SphK2) with Ki of 89 nM. It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor. It is also related to or classified as guanidines, aromatic ether, pyrrolidines, 1,2,4-oxadiazole, (trifluoromethyl)benzenes.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 4 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-galactopyranoside. Its functional parent is beta-D-galactose. Its functional parent is N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)OC(=O)/C=C/C3=CC=CC=C3)OC</smiles> is an alkaloid that is the di-O-cinnamoyl derivative of 3,4-di-O-methylnorepinephrine. Isolated from Zanthoxylum syncarpum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enamide, a cinnamate ester, an alkaloid and a secondary carboxamide. It derives from a trans-cinnamic acid and a (S)-noradrenaline.
The molecule <smiles>[O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O</smiles> is dicarboxylate anion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O</smiles> is an androstanoid that is the C-17 epimer of testosterone. It has the role of androgen antagonist. It has the role of human metabolite.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 17alpha-hydroxy steroid, androstanoid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1[C@H]4O[C@H](OC)C=5C4=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C5C)=O)OC(=O)C)C)C)CC(C)C</smiles> is Spicarin A. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C(=C/C=C\C/C=C\CCCCC)\C(C/C=C\CCCC(=O)[O-])OO</smiles> is 8-HPETE(1-). Its functional parent is arachidonate. It is also related to or classified as HPETE anion.
The molecule <smiles>CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo. It contains a menadione sulfonate. It derives from a menadione.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])N)[O-])[O-])/CCO</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen B. It has a role as a siderophore. It is a conjugate base of a desferricoprogen B.
The molecule <smiles>C/C/1=C\\CC[C@@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)O</smiles> is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6R,7R,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is a disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding 2-acetamido-2-dexoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a D-mannopyranose and a N-acetyl-beta-D-glucosamine.
The molecule <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is epitestosterone.   It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion, androstane conjugate.
The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4</smiles> is a morphinane-like compound that is a semi-synthetic opioid synthesized from codeine. It has a role as a mu-opioid receptor agonist, an opioid analgesic and an antitussive. It is an organic heteropentacyclic compound and a morphinane-like compound. It derives from a hydride of a morphinan.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A tetrasaccharide consisting of three beta-D-galactopyranosyl residues and an L-mannitol group joined in sequence by (1->6), (1->4) and (1->3) glycosidic linkages. It is also related to or classified as tetrasaccharide . It is also related to or classified as oligosaccharide .
The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of bkos#9-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl</smiles> is a sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. It has a role as an antibacterial drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridazines and an organochlorine compound.
The molecule <smiles>S(C1=C2C(N3C(=O)C=CC=4C3=C2C=CN4)=CC=C1)C</smiles> is 11-(Methylthiono)canthin-6-one. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is L-xylonic acid. It is a conjugate acid of L-xylonate. It is also related to or classified as xylonic acid.
The molecule <smiles>CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(O)=O</smiles> is (1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene. It is also related to or classified as secondary carboxamide . It is also related to or classified as acetamides, N-acyl-amino acid.
The molecule <smiles>CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O</smiles> is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has a role as an anti-inflammatory agent, a neuroprotective agent, a biomarker and a metabolite. It is a diterpenoid, a benzochromene, a hydroxy monocarboxylic acid, a polyketide and a phytocannabinoid. It is a conjugate acid of a Delta(9)-tetrahydrocannabinolate.
The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is tridecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a tridecanoic acid.
The molecule <smiles>O=C1C=C(CCC(=O)OCCC2=CC=C(O)C=C2)CC1</smiles> is Hypocrenone B. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is UDP-N-acetyl-D-galactosamine 4-sulfate. Its functional parent is UDP-N-acetyl-D-galactosamine. It is a conjugate acid of UDP-N-acetyl-D-galactosamine 4-sulfate(3-). It is also related to or classified as nucleotide-sugar sulfate.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OCC(CO)O)O</smiles> is an enoate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with the 1-hydroxy group of glycerol. It has a role as an ultraviolet filter, an antioxidant and a plant metabolite. It is an enoate ester, a member of phenols, an aromatic ether and a 1-monoglyceride. It derives from a ferulic acid and a glycerol.
The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of bkos#9. Its functional parent is bkos#9. It is a conjugate acid of bkos#9-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1</smiles> is A disaccharide derivative that consists of  pectolinarigenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is pectolinarigenin.  It is also related to or classified as rutinoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dimethoxyflavone, monohydroxyflavanone, disaccharide derivative.
The molecule <smiles>C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl</smiles> is a member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 2-chlorophenyl group while the other is replaced by a 4-chlorophenyl group. It is a tertiary alcohol, a member of monochlorobenzenes and a member of pyrimidines.
The molecule <smiles>C(OC(C)(C)C)(C=1C=CC=CC1)=O</smiles> is A benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. Its functional parent is benzoic acid. It is also related to or classified as tert-butyl ester . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1CC(=O)[O-])[N+](=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4-nitrophenyl)acetic acid; it is the major species at pH 7.3. It is a conjugate base of a (4-nitrophenyl)acetic acid.
The molecule <smiles>C([C@@H](C(CO)=O)O)([O-])=O</smiles> is the conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O</smiles> is a tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has a role as a metabolite. It derives from an apigenin.
The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(=O)N)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Glutamine chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine.
The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of bkos#9, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as 3-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>COC(=O)C(\CC(O)=O)=C\C(O)=O</smiles> is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has the role of Escherichia coli metabolite. Its functional parent is (Z)-glutaconic acid. It is a conjugate acid of (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-).  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C1C=C(C(=O)[C@H]([C@@H]1CO)O)O</smiles> is a cyclic ketone comprising cyclohexen-2-one having hydroxy groups at the 2- and 6-positions and a hydroxymethyl group at the 5-position. It is a cyclic ketone and a secondary alpha-hydroxy ketone. It derives from a cyclohex-2-enone. It is a conjugate acid of a (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate.
The molecule <smiles>C(CSCC(C(=O)O)N)C(C(=O)O)N</smiles> is a modified amino acid generated by enzymic means from homocysteine and serine. It has a role as a metabolite. It is a member of cystathionines and an organic sulfide.
The molecule <smiles>OC(=O)C1CC2=CC(O)=C(O)C=C2N1</smiles> is A member of the class of indoles that is indoline substituted by hydroxy groups at positions C-5 and C-6 and by a carboxy group at position C-2. It is a conjugate acid of 5,6-dihydroxyindoline-2-carboxylate. It is also related to or classified as indoles, hydroxy monocarboxylic acid.
The molecule <smiles>OCC([C@@H](C(O)=O)O)=O</smiles> is A ketoaldonic acid that is butyric acid carrying an oxo substituent at position 3 as well as two hydroxy substituents at positions 2 and 4 (the S-enantiomer). Its functional parent is butyric acid. It is a conjugate acid of (S)-2,4-dihydroxy-3-oxobutanoate. It is also related to or classified as ketoaldonic acid, dihydroxy monocarboxylic acid, 3-oxo monocarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N)O</smiles> is a dipeptide composed of L-asparagine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-tyrosine.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3. It is also related to or classified as oxonium betaine.
The molecule <smiles>C/C/1=C\\CCC(=C)[C@@H]2C[C@]([C@H]2CC1)(C)C(=O)/C=C/C(C)(C)O</smiles> is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a ketone and a tertiary alcohol.
The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxy-3-oxopentanoic acid with ascarylopyranose (the alpha anomer). It is a conjugate acid of bkos#9(1-). It is also related to or classified as 3-oxo monocarboxylic acid, omega-hydroxy fatty acid ascaroside.