mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCC)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 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoic acid. Its functional parent is 5-HETE. It is a conjugate acid of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA, hydroxy fatty acyl-CoA.
The molecule <smiles>C[C@H](CCCCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#24. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O</smiles> is a dipeptide formed from two L-serine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-serine.
The molecule <smiles>CNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is the amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of N(5)-methyl-L-glutamine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. Its functional parent is alpha-ergocryptine. It is also related to or classified as ergot alkaloid.
The molecule <smiles>CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O</smiles> is chloramphenicol 3-acetate. Its functional parent is chloramphenicol. It is also related to or classified as acetate ester .
The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O</smiles> is the L-enantiomer of idonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a L-idonate.
The molecule <smiles>O[C@@H]1[C@]2([C@](C3[C@@]([C@@]4([C@](CC3O)(C[C@H](O)CC4)[H])C)(C1)[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C</smiles> is Glycocholic acid hydrate. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>O=C(NC)C=1N(C=NC1N(CN(C=2N=CN(C2C(=O)NC)C)C)C)C</smiles> is Camellimidazole F. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C(=O)(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCC)O</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized eicosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H](CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (13R)-13-hydroxymyristic acid. It is a conjugate acid of ascr#24(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phosphate.
The molecule <smiles>NN=C(C#N)C#N</smiles> is hydrazonomalononitrile. Its functional parent is oxomalononitrile. It is also related to or classified as nitrile . It is also related to or classified as hydrazone .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> is 2-[[(5S,6R,9S)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@]12(N3CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C/C)=O)[H]</smiles> is A pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12 and two oxo substituents at positions 11 and 16. It has the role of Jacobaea metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as pyrrolizine alkaloid, macrocyclic lactone, olefinic compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#24. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCOP(=O)(O)O</smiles> is a monoalkyl phosphate epitope having ethyl as the alkyl group. It has a role as an epitope and a phosphoantigen. It is a conjugate acid of an ethyl hydrogen phosphate(1-).
The molecule <smiles>CCC(C(=O)O)N=C1C=C(OC2=C1C=C(C=C2)C)C3=CC(=C(C=C3)OC)OC</smiles> is 2-[[2-(3,4-dimethoxyphenyl)-6-methyl-1-benzopyran-4-ylidene]amino]butanoic acid. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>Oc1ccnc2c(O)cccc12</smiles> is quinoline-4,8-diol. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as dihydroxyquinoline.
The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C\C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has the role of Jacobaea metabolite. Its functional parent is seneciphylline. It is also related to or classified as tertiary amine oxide . It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heterotricyclic compound, pyrrolizine alkaloid, macrocyclic lactone, olefinic compound.
The molecule <smiles>C[C@H](CCCCCCCCC/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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#23-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)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</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 (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA(4-).
The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite.  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)Cl)N(C3=CC4=C(C=C3)OCO4)C(=O)C5=NC=CN=C5</smiles> is N-(1,3-benzodioxol-5-yl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2-pyrazinecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)[C@@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide that is an octadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[O-][N+]1=CC=C(C=C1)C(O)=O</smiles> is Isonicotinic acid N-oxide. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(C([C@@H]([C@@H](C)[C@@](C(OCC2=CC3)=O)(C)O)C)=C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has the role of Jacobaea metabolite. Its functional parent is Senecivernine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heterotricyclic compound, pyrrolizine alkaloid, macrocyclic lactone, olefinic compound.
The molecule <smiles>O=C(OCC1=CC=C(OC[C@@H](O)C#C)C=C1)C</smiles> is 1-O-acetylterricolyne. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@H](CCCCCCCCC/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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#23. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC#N</smiles> is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. It has a role as a polar aprotic solvent and an EC 3.5.1.4 (amidase) inhibitor. It is an aliphatic nitrile and a volatile organic compound.
The molecule <smiles>C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)O)OC)=O</smiles> is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, hydroxy groups at positions 3,4 and 7, methoxy group at position 5 and oxo group at position 6. It is isolated from the soil fungus, Penicillium herquei. It has the role of antibacterial agent. It has the role of fungal metabolite. It is a conjugate acid of deoxyherqueinone(1-). It is also related to or classified as polyketide . It is also related to or classified as phenols .  It is also related to or classified as enone . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>[H][C@]12CCC(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)=C(C)C</smiles> is an abietadiene in which the two double bonds are located at the 8(14)- and 13(15)-positions. It is also related to or classified as abietadiene.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,13R)-13-hydroxytetradec-2-enoic acid. It is a conjugate acid of ascr#23(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O</smiles> is a proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages. It has a role as a metabolite, an anti-inflammatory agent, an antioxidant, a lipoxygenase inhibitor, an EC 1.17.3.2 (xanthine oxidase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin.
The molecule <smiles>OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21</smiles> is A carboxynaphthofluorescein compound having a carboxy substituent at the 6-position. It has the role of fluorochrome. Its functional parent is fluorescein (acid form). It is also related to or classified as carboxynaphthofluorescein.
The molecule <smiles>CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#C[C@@]3(O[C@@H]3C#C/C=C1\2)[C@H]1COC(=O)O1</smiles> is A naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has the role of antineoplastic agent. It is also related to or classified as D-galactosaminide . It is also related to or classified as dioxolane, cyclopentacyclononaoxirene, naphthoate ester, monosaccharide derivative.
The molecule <smiles>OC=1C=C(C=NC1)C(O)=O</smiles> is 5-Hydroxynicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N</smiles> is the 4-amino-4,6-dideoxy analogue of dTDP-D-galactose. Its functional parent is dTDP-galactose. It is a conjugate acid of dTDP-4-amino-4,6-dideoxy-D-galactose(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>[Pb]</smiles> is lead(0). It has the role of neurotoxin. It is also related to or classified as elemental lead.
The molecule <smiles>C[C@H](CCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#23. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=CC(=C2)C[C@@H](C(=O)O)N)O)[As](=O)(O)O</smiles> is an L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a L-tyrosine derivative, a monoazo compound and a non-proteinogenic L-alpha-amino acid. It derives from an arsanilic acid.
The molecule <smiles>[H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O</smiles> is A C7-cyanine dye having differentially-substituted 2-indolyl units at each end. It has the role of fluorochrome. Its functional parent is C7-indocyanine. It is also related to or classified as cyanine dye.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OCC=2OC3=C(C(=O)C2)C(OC)=C4C(OC=C4)=C3)CO</smiles> is Vernomycin B. It is also related to or classified as organic heterotricyclic compound, oxacycle.
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=CNC3=S)O)O)COP([O-])([O-])=O</smiles> is 6-mercaptopurine riboside 5'-phosphate(2-). Its functional parent is IMP(2-). It is also related to or classified as nucleoside 5'-monophosphate(2-) . It is also related to or classified as ribonucleoside monophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1</smiles> is A stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5. It has the role of geroprotector. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of protein kinase inhibitor. It has the role of tyrosine kinase inhibitor. It has the role of apoptosis inducer. It has the role of plant metabolite.  It is also related to or classified as catechols .  It is also related to or classified as stilbenol . It is also related to or classified as polyphenol, resorcinols.
The molecule <smiles>C[C@H](CCCCCCCCCCC(=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)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#22-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glycosylarabinose. It derives from an alpha-L-arabinopyranose.
The molecule <smiles>C[NH2+]CCCC[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of N(6)-methyl-L-lysine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N</smiles> is the 4-amino-4,6-dideoxy analogue of dTDP-D-glucose. Its functional parent is dTDP-D-glucose. It is a conjugate acid of dTDP-4-amino-4,6-dideoxy-D-glucose(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>O1C2(OC(=O)C(OC2=O)(O)C)C3(C4C(CCCC4)C=C(C3CC1CC)C)C</smiles> is 3'-ethyl-6-hydroxy-5',6,10'b-trimethylspiro[1,4-dioxane-3,1'-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromene]-2,5-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of a linear tetrasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the beta-D-galactosamine of which is also linked (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(=O)OC1=CC=CC=C1C2=NN(C(C2)C3=CC=CC=C3)C(=O)C=CC4=CC=CC=C4</smiles> is acetic acid [2-[2-(1-oxo-3-phenylprop-2-enyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl] ester. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>[O-][N+]=1C(=CC=CC1)C(O)=O</smiles> is Picolinic acid N-oxide. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>COCCNC(=O)C(C1=CC=CS1)N(C2=CC3=C(C=C2)OCO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> is 2-[1,3-benzodioxol-5-yl-[2-(1-benzotriazolyl)-1-oxoethyl]amino]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCCCC(=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)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#22. Its functional parent is ascr#22. It is a conjugate acid of ascr#22-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O</smiles> is a deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has a role as an Escherichia coli metabolite. It derives from a D-ribulose and an anthranilic acid. It is a conjugate acid of a 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-).
The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is 11-Ketoandrosterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[Al+3].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]</smiles> is an inorganic nitrate salt having Al(3+) as the counterion. It has the role of NMR chemical shift reference compound. It is also related to or classified as aluminium coordination entity, inorganic nitrate salt.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as nucleoside 5'-monophosphate(2-) .