mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(S)=O</smiles> is A thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. It is also related to or classified as thioacetic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)[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-O-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine; major species at pH 7.3. Its functional parent is N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acyl-1-[(1Z)-alkenyl]-sn-glycero-3-phosphoethanolamine(1-) .
The molecule <smiles>[H]C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O</smiles> is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a formyl group. It is a conjugate acid of N-formyl-L-phenylalaninate. It is also related to or classified as N-acyl-L-phenylalanine .
The molecule <smiles>O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(NC(C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O[C@H]3O[C@@H](C(O)C(C3O)O)C)CCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(O[C@@H]4OC(C(O)[C@H]([C@H]4O)O)CO)C)C)CCC(=O)N</smiles> is Habetaallidin B. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C[C@@H]1CC[C@H]2[C@]13CCC(C3)C(=C)C2(C)C</smiles> is a tricyclic hydrocarbon and sesquiterpene that is octahydro-1H-3a,6-methanoazulene which is substituted by a methylidene group at position 7 and by methyl groups at positions 3, 8, and 8. It is a sesquiterpene and a tricyclic hydrocarbon.
The molecule <smiles>[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]1(C)[C@H](O)CC=C2C</smiles> is A sesquiterpene lactone of the eudesmanolide group. It is also related to or classified as sesquiterpene lactone.
The molecule <smiles>O=C(N[C@@H](C)C(O)=O)CCCCCCCCCCCCCCC</smiles> is N-Palmitoyl alanine. It is a conjugate acid of N-palmitoyl-L-alaninate. It is also related to or classified as N-acyl-L-amino acid.
The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O</smiles> is (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4R,5R,6S)-6-hydroxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O)[C@@H](N)CCCCCCCCSC</smiles> is an L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as hexahomomethionine . It is also related to or classified as L-polyhomomethionine.
The molecule <smiles>C=1(C=CC(=CC1)C(OC)=O)OS([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>O=C1C(CC=CC2C3(C(=O)NC(C3C(C)C4(C2O4)C)CC5=CC=CC=C5)OC(CCC1C)=O)CO</smiles> is (10E)-18-benzyl-8-(hydroxymethyl)-6,15,16-trimethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icos-10-ene-3,7,20-trione. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CCCCCCCCCC(=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 A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. Its functional parent is decanoic acid. It is a conjugate acid of decanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>O=C1O[C@@](O)(CCC(=O)OC)C(C1)=C(C(=O)OC)C(=O)OC</smiles> is Ghanamycin A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O)O</smiles> is a C20-gibberellin that is tha lactone form of gibberellin A15 carrying two additional hydroxy substituents at positions 3 and 7. It has a role as a plant metabolite. It is a C20-gibberellin, a gibberellin monocarboxylic acid, a lactone, a dihydroxy monocarboxylic acid and an olefinic compound. It derives from a gibberellin A15 (lactone form).
The molecule <smiles>CC1=CC(=C(C)N1C2=CC=C(C=C2)F)C(CN3CCCC3)=O</smiles> is IU1. It has the role of EC 3.4.19.* (omega-peptidase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCC1=CC=CC=C1</smiles> is 15-phenyl pentadecanoic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1</smiles> is A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon  bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has the role of anticoronaviral agent. It has the role of ferroptosis inhibitor. It has the role of protein synthesis inhibitor. It has the role of neuroprotective agent. It has the role of bacterial metabolite. Its functional parent is piperidine-2,6-dione. It is also related to or classified as dicarboximide . It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ketone, piperidones, piperidine antibiotic, antibiotic fungicide.
The molecule <smiles>CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O</smiles> is retinoate.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as retinoid anion.
The molecule <smiles>OC(=O)c1ccc(O)cc1</smiles> is A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has the role of plant metabolite. It has the role of algal metabolite. It is a conjugate acid of 4-hydroxybenzoate. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>O=C1C(=COCC1)CC(=O)OCCC2=CC=C(O)C=C2</smiles> is 4-hydroxyphenethyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl) acetate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>OC(=O)C(=C)OP(O)(O)=O</smiles> is A monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis. It has the role of fundamental metabolite. Its functional parent is acrylic acid. It is a conjugate acid of phosphoenolpyruvate. It is a conjugate acid of phosphonatoenolpyruvate. It is also related to or classified as monocarboxylic acid, carboxyalkyl phosphate.
The molecule <smiles>NC(N)=N</smiles> is an aminocarboxamidine, the parent compound of the guanidines.  It is also related to or classified as carboxamidine . It is also related to or classified as guanidines, one-carbon compound.
The molecule <smiles>OC(CCC([O-])=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)OC3=CC=CC=C32</smiles> is the simplest member of the class of neoflavones that is coumarin substituted by a phenyl group at position 4.
The molecule <smiles>COC1=C(OC)C(=O)C(C)=CC1=O</smiles> is A derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as ubiquinones .
The molecule <smiles>C=1(C=CC(=CC1)C(OC)=O)OS(O)(=O)=O</smiles> is A benzoate ester that is methyl-4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 4-hydroxybenzoic acid. It is a conjugate acid of methyl-4-hydroxybenzoate O-sulfate(1-). It is also related to or classified as methyl ester . It is also related to or classified as benzoate ester, aryl sulfate.
The molecule <smiles>O=C(OC)/C=C/C(C)(C)C</smiles> is 4,4-Dimethyl-pentenoic acid methyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>[C@H]12O[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)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]7[C@@H]([C@H]([C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2CO)[C@H](O7)CO)O)O)[C@H](O6)CO)O)O)[C@H](O5)CO)O)O)O)O)O)O</smiles> is A cycloamylose composed of six alpha-(1->4) linked D-glucopyranose units. It is also related to or classified as cyclodextrin.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylserine 38:6 that is the conjugate base of hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[AsH]1C=CC=C1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 2 and 4. It is also related to or classified as arsole .
The molecule <smiles>[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C</smiles> is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has the role of human metabolite.  It is also related to or classified as enal . It is also related to or classified as retinals.
The molecule <smiles>C=1(C=CC(=CC1)CC[NH3+])OS([O-])(=O)=O</smiles> is A zwitterion obtained by transfer of a proton from the sulfate to the amino group of tyramine sulfate; major species at pH 7.3. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It is also related to or classified as zwitterion .
The molecule <smiles>O=C1C=2O[C@]([C@@H]3CCC(=C[C@@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)C)(CCC=C(C)C)C</smiles> is Debromomarinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)C</smiles> is Eriodictin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N=C=S</smiles> is isothiocyanic acid. It is a conjugate acid of thiocyanate. It is also related to or classified as hydracid . It is also related to or classified as one-carbon compound.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is icosan-1-ol substituted by a methyl group at position 18. It derives from an icosan-1-ol.
The molecule <smiles>O=[V++].[O-]S([O-])(=O)=O</smiles> is vanadyl sulfate. It is also related to or classified as vanadium coordination entity, metal sulfate.
The molecule <smiles>COc1cccc(I)c1O</smiles> is 2-iodo-6-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as organoiodine compound .
The molecule <smiles>COc1ccc(CCN)cc1OC</smiles> is an  aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has the role of allergen. It has the role of plant metabolite. It is also related to or classified as alkaloid .  It is also related to or classified as phenylethylamine . It is also related to or classified as aromatic ether.
The molecule <smiles>C=1(C=CC(=CC1)CCN)OS(O)(=O)=O</smiles> is an aryl sulfate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is tyramine. It is also related to or classified as aryl sulfate, primary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9R,10S)-9-[[[cyclohexyl(oxo)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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=CN=CN=C1N2CCN(CC2)CC3=NC=4C=CC(=CC4N3)C(F)(F)F</smiles> is PF-4708671. It has the role of inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1OC2=C(C=CC(=C2)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)C=4NC(C)=CC4)(C)C)C(=C1NC(=O)C5=CC(=C(O)C=C5)CC=C(C)C)O</smiles> is Novclobiocin 101.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F</smiles> is A N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom. It has the role of insecticide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is N-benzoylurea. It is also related to or classified as dichlorobenzene . It is also related to or classified as difluorobenzene . It is also related to or classified as N-acylurea.
The molecule <smiles>C1[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O[C@@H]1C(=O)O)OP(=O)(O)O</smiles> is an N-glycosyl compound with formula C12H15N2O11P that is a common intermediate in the biosynthesis of nikkomycins and polyoxins by bacteria. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a furopyran, a 5-hydroxy monocarboxylic acid, a secondary alcohol, a pyrimidone and a monoalkyl phosphate. It derives from a uridine 5'-monophosphate.
The molecule <smiles>CCCCC\C=C/CC\C=C\C(O)=O</smiles> is (2-trans,6-cis)-dodeca-2,6-dienoic acid. It is also related to or classified as dodecadienoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O)C6(C)C)[H])[H])C</smiles> is mogroside IIA. It has the role of plant metabolite. Its functional parent is mogroside I-A1.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-hexadecanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(CC(=O)CC3(C)C)C</smiles> is a diterpenoid that is ent-cassa-12,15-diene in which the methylene hydrogens at position 2 have been replaced by a keto group. It has a role as a plant metabolite. It is a diterpenoid and a cyclic terpene ketone. It derives from a hydride of an ent-cassa-12,15-diene.
The molecule <smiles>C1C=CC=CC=C1</smiles> is A cycloheptatriene with unsaturation at positions 1, 3 and 5. It is also related to or classified as annulene . It is also related to or classified as cycloheptatriene.
The molecule <smiles>C(/C(=C/[O-])/C=C/C(=O)C(=O)O)C(=O)[O-]</smiles> is dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 5-formyl-2-hydroxyhepta-2,4-dienedioic acid.
The molecule <smiles>O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C</smiles> is Gibberellin GA126. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>COC(=O)C1=CC=C(O1)CSC2=NNC(=S)S2</smiles> is 5-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]methyl]-2-furancarboxylic acid methyl ester. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C(=C\[C@H](C/C=C\CC)O)\C=C\C=C\[C@@H](C/C=C\CCCCCC(=O)[O-])O</smiles> is A docosanoid anion that is the conjugate base of (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>CC(=O)CSCCS(=O)(=O)[O-]</smiles> is conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function. It is a conjugate base of a 2-oxopropyl-CoM.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O)O</smiles> is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-).
The molecule <smiles>CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isodecanol. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite and a rat metabolite.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC[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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-).
The molecule <smiles>OC(=O)Cc1c(O)cccc1O</smiles> is A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions. Its functional parent is acetic acid. It is a conjugate acid of (2,6-dihydroxyphenyl)acetate. It is also related to or classified as dihydroxyphenylacetic acid.
The molecule <smiles>CCCCCCCCCCCC(=O)[O-]</smiles> is a medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a fatty acid anion 12:0 and an omega-methyl fatty acid anion. It is a conjugate base of a dodecanoic acid.
The molecule <smiles>CC1=CC(=C(C(=C1)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)O)O</smiles> is carboxylate anion of demethylsulochrin. It is a conjugate base of a demethylsulochrin. It is a conjugate acid of a demethylsulochrin(2-).
The molecule <smiles>C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O</smiles> is a diester obtained by the formal condensation of gallic acid with the hydroxy groups at positions 7 and 4' of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a diester, a gallate ester and a trihydroxyflavan. It derives from a flavan.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)[O-])O)O</smiles> is a guanosine 5'-phosphate that is the N(7)-methyl derivative of guanosine 5'-monophosphate. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a 7-methylguanosine 5'-phosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-phosphate(1-).
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> is Skeletocutin N. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)OC(CO)C(C2=CC(=C(C=C2)OS(=O)(=O)O)OC)O</smiles> is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a primary alcohol, a secondary alcohol, an aryl sulfate and a methoxycinnamic acid. It derives from a guaiacylglycerol and a ferulic acid.
The molecule <smiles>OC(=O)CC(=O)\C=C(\Cl)C(O)=O</smiles> is an organochlorine compound that is maleylacetic acid substituted by a chloro group at position 2. It has the role of bacterial metabolite. Its functional parent is maleylacetic acid. It is a conjugate acid of 2-chloromaleylacetate.  It is also related to or classified as organochlorine compound . It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl</smiles> is a hydrochloride salt that is obtained by reaction of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It contains a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).
The molecule <smiles>CC(O)CC(O)=O</smiles> is A straight-chain 3-hydroxy monocarboxylic acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics. It has the role of human metabolite. Its functional parent is butyric acid. It is a conjugate acid of 3-hydroxybutyrate. It is also related to or classified as hydroxybutyric acid, 3-hydroxy monocarboxylic acid, (omega-1)-hydroxy fatty acid.
The molecule <smiles>C1=CC=C(C(=C1)C2=CSC3=C2C(=O)NC(=N3)CC4=CC=CC=N4)Cl</smiles> is 5-(2-chlorophenyl)-2-(2-pyridinylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.