mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 8' in a beta-configuration. Procyanidin B2 can be found in Cinchona pubescens (Chinchona, in the rind, bark and cortex), in Cinnamomum verum (Ceylon cinnamon, in the rind, bark and cortex), in Crataegus monogyna (Common hawthorn, in the flower and blossom), in Uncaria guianensis (Cat's claw, in the root), in Vitis vinifera (Common grape vine, in the leaf), in Litchi chinensis (litchi, in the pericarp), in the apple, in Ecdysanthera utilis and in red wine. It has the role of antioxidant. It has the role of metabolite. Its functional parent is (-)-epicatechin. It is also related to or classified as proanthocyanidin, biflavonoid, hydroxyflavan, polyphenol.
The molecule <smiles>C(CCCCCCCCCCCCCCCC(OCCCCCCCCCCCCCCCC)=O)C</smiles> is A  wax ester obtained by the formal condensation of palmityl alcohol with stearic acid. Its functional parent is hexadecan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as octadecanoate ester .
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in alpha-configuration. It can be found in red wine, in barley, in beer, in peach or in Jatropha macrantha, the Huanarpo Macho. It has the role of antioxidant. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor. Its functional parent is (+)-catechin. It is also related to or classified as proanthocyanidin, biflavonoid, hydroxyflavan, polyphenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A wax ester obtained by the formal condensation of icosan-1-ol with oleic acid. Its functional parent is oleic acid. Its functional parent is icosan-1-ol. It is also related to or classified as wax ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is icosane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has the role of volatile oil component. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as icosanol.
The molecule <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O</smiles> is A triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one. It is a conjugate acid of holothurin A4(1-). It is also related to or classified as heterocyclyl sulfate, triterpenoid saponin, tetrasaccharide derivative.
The molecule <smiles>OC(=O)CNC(=O)c1cccnc1</smiles> is an N-acylglycine having nicotinoyl as the acyl substituent. It has the role of human urinary metabolite. It is also related to or classified as N-acylglycine .
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages. It has the role of antioxidant. It has the role of metabolite. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor. It has the role of lipoxygenase inhibitor. It has the role of anti-inflammatory agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is (-)-epicatechin. It is also related to or classified as proanthocyanidin, hydroxyflavan, polyphenol.
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4c([C@H]5[C@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages. It has the role of antioxidant. It has the role of metabolite. Its functional parent is (+)-catechin. It is also related to or classified as proanthocyanidin, hydroxyflavan, polyphenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) where the acyl groups at positions 1 and 2 are stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) .
The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A wax ester obtained by the formal condensation of  hexadecan-1-ol with  palmitoleic acid. Its functional parent is hexadecan-1-ol. Its functional parent is palmitoleic acid. It is also related to or classified as wax ester .
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively  in a beta-configuration. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach. It has the role of metabolite. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It has the role of anti-inflammatory agent. Its functional parent is (+)-catechin. Its functional parent is (-)-epicatechin. It is also related to or classified as proanthocyanidin, biflavonoid, hydroxyflavan, polyphenol.
The molecule <smiles>C\C(=C/C(=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)C([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-methylfumaroyl-CoA. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has the role of mouse metabolite. Its functional parent is oleic acid. Its functional parent is linoleic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C</smiles> is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is a conjugate acid of nelfinavir. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3c([C@@H]4[C@@H](O)[C@H](Oc5cc(O)cc(O)c45)c4ccc(O)c(O)c4)c(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> is A proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4beta->8)- and (4beta->6)-linkages. It has the role of metabolite. Its functional parent is (+)-catechin. Its functional parent is (-)-epicatechin. It is also related to or classified as proanthocyanidin, hydroxyflavan, polyphenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as stearoyl. It has the role of human metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as lysophosphatidylethanolamine 18:0 .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of (13Z,16Z)-docosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as docosadienoate . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1</smiles> is A fourteen-membered macrocyclic diterpene consisting of 1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has the role of animal metabolite. It has the role of coral metabolite. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as cycloalkatriene . It is also related to or classified as macrocycle .
The molecule <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O</smiles> is A triterpenoid saponin that is a  tetrasaccharide derivative of 3,12,17,25-tetrahydroxy-18,20-epoxylanost-9(11)-ene-18,22-dione. It is a conjugate acid of holothurin A3(1-). It is also related to or classified as heterocyclyl sulfate, triterpenoid saponin, tetrasaccharide derivative.
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)C[C@@](C)(O)C([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3R)-citramalyl-CoA. It is also related to or classified as citramalyl-CoA(5-) .
The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,14Z)-icosa-5,9,14-trienoic acid having additional (10R)-hydroxy- and (11S,12S)-epoxy groups. Its functional parent is all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate. It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11S,12S)-epoxy groups. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate. It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12R)-epoxy groups. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate. It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B2. It has the role of antioxidant. It has the role of metabolite. Its functional parent is gallic acid. Its functional parent is procyanidin B2. It is also related to or classified as proanthocyanidin, gallate ester, biflavonoid, polyphenol.
The molecule <smiles>C[C@H](Oc1ccc(Cl)cc1C)C(O)=O</smiles> is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of (S)-2-(4-chloro-2-methylphenoxy)propanoate. It is also related to or classified as 2-(4-chloro-2-methylphenoxy)propanoic acid .
The molecule <smiles>CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,11Z)-icosa-5,9,14-trienoic acid having additional (13R)-hydroxy- and (14S,15S)-epoxy groups. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate. It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>CCCCCC\C=C/CCCCCCCCO</smiles> is A member of the class of hexadecen-1-ols that is hexadecanol containing a double bond located at position 9 (the Z-geoisomer). It has the role of epitope. It is also related to or classified as hexadecen-1-ol.
The molecule <smiles>C[C@@H](Oc1ccc(Cl)cc1C)C(O)=O</smiles> is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop. It has the role of phenoxy herbicide. It is a conjugate acid of (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is also related to or classified as 2-(4-chloro-2-methylphenoxy)propanoic acid .
The molecule <smiles>CC[C@@]1(O)CC(=O)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A phenolate anion obtained by deprotonation of 5-hydroxy group of aklaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>Nc1ccc(cc1)N=Nc1ccc(cc1)[N+]([O-])=O</smiles> is azobenzene substituted at the phenyl 4-positions by an amino and a nitro group. It has the role of dye. It has the role of allergen. Its functional parent is azobenzene. It is also related to or classified as azobenzenes . It is also related to or classified as primary arylamine .
The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is the (8S,9S)-epoxy-(10R)-hydroxy derivative of icosa-(5Z,11Z,14Z)-trienoic acid. It is a conjugate acid of (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoate. It is also related to or classified as epoxy(hydroxy)icosatrienoic acid.
The molecule <smiles>CCCC[C@@](Cn1cncn1)(C#N)c1ccc(Cl)cc1</smiles> is A 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile that has R configuration. It is also related to or classified as 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile .
The molecule <smiles>CCCC[C@](Cn1cncn1)(C#N)c1ccc(Cl)cc1</smiles> is A 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile that has S configuration. It is also related to or classified as 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile .
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C(=O)C\C=C/CCCC(O)=O</smiles> is an oxoicosatetraenoic acid in which the oxo group is located at position 8 and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). Its functional parent is icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of 8-oxo-ETE(1-). It is also related to or classified as oxoicosatetraenoic acid.
The molecule <smiles>C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=CC(=CC3)N</smiles> is an iminium ion obtained by protonation of the imino group of pararosaniline free base. It is a conjugate acid of pararosaniline free base. It is also related to or classified as iminium ion.
The molecule <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of aklanonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxo monocarboxylic acid anion, phenolate anion.
The molecule <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC(=O)OC</smiles> is A phenolate anion obtained by deprotonation of 1-hydroxy group of methyl aklanonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP(O)(O)=O</smiles> is A polyprenol phosphate that is the monophosphate derivative of phytol. Its functional parent is phytol. It is a conjugate acid of phytyl phosphate(2-). It is also related to or classified as polyprenol phosphate.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic 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 long-chain fatty acid anion . It is also related to or classified as icosanoid anion.
The molecule <smiles>CCCCCCCC[C@H](O)\C=C\CCCCCCC(O)=O</smiles> is A HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer). It is a conjugate acid of (8E,10S)-10-hydroxy-8-octadecenoate. It is also related to or classified as HOME.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diglyceride in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is oleic acid. It is also related to or classified as 1,2-diglyceride .
The molecule <smiles>COc1cc(C=CC(=O)NCCCCNC(N)=N)ccc1O</smiles> is A member of the class of cinnamamides obtained by formal condensation of the carboxy group of 4-hydroxy-3-methoxycinnamid with the amino group of agmatine. It is also related to or classified as guaiacols . It is also related to or classified as cinnamamides, guanidines.
The molecule <smiles>C(CCCCCC)CCC(=O)OCC(CO)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as decanoyl and oleoyl respectively. Its functional parent is oleic acid. It is also related to or classified as 1,2-diglyceride .
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)C[C@@](C)(O)C(O)=O</smiles> is the (3R)-diastereomer of citramalyl-CoA. Its functional parent is D-citramalic acid. It is a conjugate acid of (3R)-citramalyl-CoA(5-). It is also related to or classified as citramalyl-CoA .
The molecule <smiles>O[C@H]1COC(O)(C[C@@H]1O)C(O)=O</smiles> is A ketoaldonic acid that is the L-threo-isomer of 3-deoxyhex-2-ulopyranosonic acid. It is a conjugate acid of 3-deoxy-L-threo-hex-2-ulopyranosonate. It is also related to or classified as ketoaldonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A triglyceride in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as palmitoyl. Its functional parent is hexadecanoic acid. Its functional parent is oleic acid. It is also related to or classified as triglyceride .
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B1. It has the role of metabolite. Its functional parent is gallic acid. Its functional parent is procyanidin B1. It is also related to or classified as proanthocyanidin, gallate ester, biflavonoid, polyphenol.
The molecule <smiles>C\C(=C/C(=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)C(O)=O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid. Its functional parent is mesaconic acid. It is a conjugate acid of 3-methylfumaryl-CoA(5-). It is also related to or classified as omega-carboxyacyl-CoA .
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate in which both stereocentres have (R)-configuration. Its functional parent is phytol. It is a conjugate acid of phytyl diphosphate(3-). It is also related to or classified as (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate .
The molecule <smiles>CCCCCCCC[C@H](OO)\C=C\CCCCCCC(O)=O</smiles> is A hydroperoxy fatty acid that is the (10S)-hydroperoxy derivative of (8E)-octadecenoic acid. It is a conjugate acid of (8E,10S)-10-hydroperoxy-8-octadecenoate. It is also related to or classified as hydroperoxyoctadecenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is the R-enantiomer of 1,2-dioleoyl-3-palmitoylglycerol. It has the role of mouse metabolite. It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as 1,2-dioleoyl-3-palmitoylglycerol .
The molecule <smiles>[NH3+][C@@H](CCC(=O)NO)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of glutamine hydroxamate; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B4. It has the role of metabolite. Its functional parent is procyanidin B4. Its functional parent is gallic acid. It is also related to or classified as proanthocyanidin, gallate ester, biflavonoid, polyphenol.
The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B1. It has the role of metabolite. Its functional parent is gallic acid. Its functional parent is procyanidin B1. It is also related to or classified as proanthocyanidin, gallate ester, biflavonoid, polyphenol.
The molecule <smiles>COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC</smiles> is nifedipine. It has the role of vasodilator agent. It has the role of calcium channel blocker. It has the role of tocolytic agent. It has the role of human metabolite. It is also related to or classified as methyl ester .  It is also related to or classified as dihydropyridine . It is also related to or classified as C-nitro compound.
The molecule <smiles>COC(=O)Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A uridine 5'-phosphate that is the 5-(2-methoxy-2-oxoethyl) derivative of uridine 5'-monophosphate. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as methyl ester . It is also related to or classified as uridine 5'-phosphate.
The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of (-)-epicatechin-(4alpha->8)-(-)-epicatechin. It has the role of metabolite. Its functional parent is gallic acid. Its functional parent is (-)-epicatechin-(4alpha->8)-(-)-epicatechin. It is also related to or classified as proanthocyanidin, gallate ester, biflavonoid, polyphenol.