mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A glycotetraosylceramide in which a linear beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->-4)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide unit is linked glycosidically to a (3R,4E)-3-hydroxy-2-(pentacosanoylamino)octadec-4-en-1-yl ceramide group. It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide . It is also related to or classified as glycotetraosylceramide.
The molecule <smiles>CCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxotridecyl groups respectively. It is also related to or classified as ketone . It is also related to or classified as heteroaryl hydroxy compound, 2-pyranones.
The molecule <smiles>CCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and undecyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound, 2-pyranones.
The molecule <smiles>CCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A wax ester obtained by the formal condensation of palmitoleic acid and lauryl (dodecyl) alcohol. Its functional parent is palmitoleic acid. Its functional parent is dodecan-1-ol. It is also related to or classified as wax ester .
The molecule <smiles>O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from alpha-D-ribose 1-triphosphate; it is the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. Its functional parent is tetradecanoic acid. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaenoyl respectively. It is also related to or classified as 3-sn-phosphatidyl-L-serine .
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a dodecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. Its functional parent is dodecanoic acid. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptadecyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound, 2-pyranones.
The molecule <smiles>CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> is A 26-oxo steroid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has the role of bacterial metabolite. Its functional parent is cholesterol.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as steroid aldehyde, 26-oxo steroid, cholestanoid, oxysterol.
The molecule <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentadecyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound, 2-pyranones.
The molecule <smiles>CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1</smiles> is A cyclodepsipeptide that is (together with pristinamycin IIA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of bacterial metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxoheptadecyl groups respectively. It is also related to or classified as ketone . It is also related to or classified as heteroaryl hydroxy compound, 2-pyranones.
The molecule <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester obtained from the formal condensation of methanol and palmitoleic acid. Its functional parent is palmitoleic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[NH3+]CCC[C@@H]([NH3+])CC([O-])=O</smiles> is an amino-acid cation that is the conjugate acid of 3,6-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of (3R)-3,6-diaminohexanoic acid. It is also related to or classified as amino-acid cation.
The molecule <smiles>OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O</smiles> is A branched hexasaccharide comprised of five alpha-D-mannose residues linked as shown and also to a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (3-deoxy-D-manno-oct-2-ulosonic acid; Kdo) residue at the reducing end, corresponding to the core oligosaccharide of the phytopathogenic bacterium Rhizobacterium radiobacter strain Rv3. It is also related to or classified as hexasaccharide.
The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of 12-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as fatty acid anion 19:0 . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as methyl-branched fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxohenicosyl groups respectively. It is also related to or classified as ketone . It is also related to or classified as heteroaryl hydroxy compound, 2-pyranones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and nonadecyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound, 2-pyranones.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC</smiles> is A phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (6Z,9Z,12Z,15Z,18Z)-docosapentaenoyl respectively. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine (18:0/22:5) . It is also related to or classified as phosphatidylcholine 40:5 .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxononadecyl groups respectively. It is also related to or classified as ketone . It is also related to or classified as heteroaryl hydroxy compound, 2-pyranones.
The molecule <smiles>CCCCCCCCCCCCCCC(C)C([O-])=O</smiles> is A 2-methyl fatty acid anion that is the conjugate base of 2-methylhexadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as fatty acid anion 17:0 . It is also related to or classified as 2-methyl fatty acid anion .
The molecule <smiles>CCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylundecanoic acid. Its functional parent is 3-methylundecanoic acid. It is a conjugate acid of 3-methylundecanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(O)=O</smiles> is A methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 12. Its functional parent is octadecanoic acid. It is a conjugate acid of 12-methyloctadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>CCCCCCCCC(C)CC(O)=O</smiles> is A methyl-branched fatty acid that is undecanoic acid bearing a methyl substituent at position 3. Its functional parent is undecanoic acid. It is a conjugate acid of 3-methylundecanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>OC[C@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of cyclitols that is valiolone in which the stererocentres at positions 2 and 5 have been inverted. It has the role of bacterial metabolite. It is also related to or classified as cyclitol . It is also related to or classified as alicyclic ketone.
The molecule <smiles>CCCCCCC(C)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)n1cnc2c(N)ncnc12</smiles> is A long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyloctadecanoyl-CoA; major species at pH 7.3.  It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCC(C)C(O)=O</smiles> is A methyl-branched fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2. Its functional parent is hexadecanoic acid. It is a conjugate acid of 2-methylhexadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a decanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. Its functional parent is decanoic acid. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCCCCCCCCCCC(O)CC([O-])=O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as 3-hydroxy fatty acid anion .
The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetradecanoic acid. It has the role of bacterial metabolite. Its functional parent is 3-hydroxytetradecanoic acid. It is a conjugate acid of 3-hydroxytetradecanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>CCCCCCC(O)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)n1cnc2c(N)ncnc12</smiles> is A long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCC(C)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)n1cnc2c(N)ncnc12</smiles> is A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-methyloctadecanoic acid. Its functional parent is 12-methyloctadecanoic acid. It is a conjugate acid of 12-methyloctadecanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA .  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](C[C@H]2CNC(=N)N2)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC</smiles> is A cyclodepsipeptide that is isolated from the previously unculturable bacterial species Eleftheria terrae and is active against gram-positive bacteria. It has the role of antibacterial agent.  It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle . It is also related to or classified as peptide antibiotic.
The molecule <smiles>CCCCCCCCCCCCCCC(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</smiles> is A long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-methylhexadecanoyl-CoA; major species at pH 7.3.  It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
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)CCCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as omega-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
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)CCCCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 16-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as omega-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCC(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</smiles> is A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexadecanoic acid. Its functional parent is 2-methylhexadecanoic acid. It is a conjugate acid of 2-methylhexadecanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA .  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA.
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)CCCCCCCCCCCCCCO</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxypentadecanoic acid. Its functional parent is 15-hydroxypentadecanoic acid. It is a conjugate acid of 15-hydroxypentadecanoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as omega-hydroxy fatty acyl-CoA.
The molecule <smiles>CC(C)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)n1cnc2c(N)ncnc12</smiles> is A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isomyristic acid. Its functional parent is isomyristic acid. It is a conjugate acid of isomyristoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA.
The molecule <smiles>CCCCCCC(O)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)n1cnc2c(N)ncnc12</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid. It has the role of plant metabolite. Its functional parent is 12-hydroxyoctadecanoic acid. It is a conjugate acid of 12-hydroxyoctadecanoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as hydroxy fatty acyl-CoA.
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)CCCCCCCC=C</smiles> is an unsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9-decenoyl-CoA; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA(4-).
The molecule <smiles>CCCCCCCCC(C)CC([O-])=O</smiles> is A 3-methyl fatty acid anion that is the conjugate base of 3-methylundecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as fatty acid anion 12:0 . It is also related to or classified as 3-methyl fatty acid anion .
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)CCCCCCCC=C</smiles> is A monounsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-decenoic acid. Its functional parent is dec-9-enoic acid. It is a conjugate acid of 9-decenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is docosane with an unsaturation at position 1. Metabolite observed in cancer metabolism. It has the role of human metabolite. It is also related to or classified as alkene .
The molecule <smiles>CC(C)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)n1cnc2c(N)ncnc12</smiles> is A long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyltridecanoyl-CoA; major species at pH 7.3.  It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>[O-][N+](=O)CCCCCCCCCC=C</smiles> is A nitroalkene that is 1-undecene substituted by a nitro group at position 11.  Metabolite observed in cancer metabolism. It has the role of human metabolite. It is also related to or classified as nitroalkene.
The molecule <smiles>CCCC1CCCCC1CC</smiles> is A cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has the role of human metabolite. It is also related to or classified as cycloalkane .
The molecule <smiles>CCC[C@@H]1O[C@@H]1C</smiles> is an  epoxide that is oxirane substituted by a methyl and a propyl group at positions 2 and 3 respectively. Metabolite observed in cancer metabolism. It has the role of human metabolite. It is also related to or classified as epoxide .
The molecule <smiles>COc1ccc(cc1)C(C)(C)O</smiles> is A tertiary alcohol that is propan-2-ol substituted by a 4-methoxyphenyl group at position 2. Metabolite observed in cancer metabolism. It has the role of human metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>CC\C(C)=C(/C)C(C)C=O</smiles> is A  hexenal that is (3E)-hex-3-enal substituted by methyl groups at positions 2, 3 and 6. Metabolite observed in cancer metabolism. It has the role of human metabolite. It is also related to or classified as hexenal.
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)CCCCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 16-hydroxyhexadecanoic acid. It has the role of plant metabolite. Its functional parent is 16-hydroxyhexadecanoic acid. It is a conjugate acid of 16-hydroxyhexadecanoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as omega-hydroxy fatty acyl-CoA.
The molecule <smiles>CN1C=CCC=C1\C=N\O</smiles> is ProPAM. It is also related to or classified as aldoxime . It is also related to or classified as dihydropyridine .
The molecule <smiles>CCCC(C)CCCC(C)CCCC(C)CCCC(C)C</smiles> is A long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 14. Metabolite observed in cancer metabolism. It has the role of human metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>CCCCCCCCCC(C)CI</smiles> is an   iodoalkane that is undecane substituted by an iodo group at position 1 and a methyl group at position 2. Metabolite observed in cancer metabolism. It has the role of human metabolite. It is also related to or classified as iodoalkane .
The molecule <smiles>CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C</smiles> is A  diester obtained by the formal condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism. It has the role of human metabolite. It is also related to or classified as diester .