mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond. It is also related to or classified as leukotriene .  It is also related to or classified as secondary alcohol . It is also related to or classified as L-cysteine thioether, amino dicarboxylic acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCC(=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-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-3-oxolinoleoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>[H][C@](N)(CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is an icosanoid that is leukotriene E4 in which two methylene groups are removed from the carboxyalkyl chain attached to the non-conjugated double bond. It has the role of metabolite. Its functional parent is leukotriene E4. It is also related to or classified as icosanoid .   It is also related to or classified as secondary alcohol . It is also related to or classified as tricarboxylic acid, L-cysteine thioether, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is an icosanoid that is leukotriene E3 in which the terminal octyl group is replaced by a carboxymethyl group. Its functional parent is leukotriene E3. It is also related to or classified as icosanoid .  It is also related to or classified as secondary alcohol . It is also related to or classified as L-cysteine thioether, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A steroid saponin that is protodioscin lacking the 26-O-glucosyl moiety. It has the role of metabolite. Its functional parent is diosgenin. It is also related to or classified as pentacyclic triterpenoid, cyclic hemiketal, steroid saponin, trisaccharide derivative.
The molecule <smiles>CCCC\C=C/C\C=C/C\C=C/CCCCCC(=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-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A sterol 3-beta-D-glucoside having diosgenin as the sterol component. It has the role of metabolite. Its functional parent is diosgenin. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative, hexacyclic triterpenoid, spiroketal.
The molecule <smiles>NCCc1ccccn1</smiles> is an aminoalkylpyridine that is pyridine substituted by a ethanamino group at position 2. It has the role of metabolite. It has the role of histamine agonist. Its functional parent is pyridine. It is also related to or classified as primary amine . It is also related to or classified as aminoalkylpyridine.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>[H]C(CC(O)=O)=C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> is an icosanoid that is leukotriene E4 in which the isolated double bond has migrated into conjugation with the triene moiety and in which four methylene groups have been lost from the resulting carboxyalkyl chain. It has the role of metabolite. Its functional parent is leukotriene E4. It is also related to or classified as icosanoid .   It is also related to or classified as secondary alcohol . It is also related to or classified as tricarboxylic acid, L-cysteine thioether, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCn1c(N)ccnc1=O</smiles> is A pyrimidone that is cytosine substituted by an ethyl group at position 3. It has the role of metabolite. Its functional parent is cytosine. It is also related to or classified as pyrimidone, aminopyrimidine.
The molecule <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/CCCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is an icosanoid that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond and four methylene groups have been lost from the resulting carboxyalkyl chain. It has the role of metabolite. Its functional parent is leukotriene E4. It is also related to or classified as icosanoid .   It is also related to or classified as secondary alcohol . It is also related to or classified as tricarboxylic acid, L-cysteine thioether, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[S+](C)CCC=O</smiles> is A sulfonium compound that is dimethysulfonium with a 3-oxopropyl substituent. It has the role of metabolite. It is also related to or classified as sulfonium compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> is A polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl phospho oligosaccharide that consists of a beta-D-Glc-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>OC(=O)C(=O)C=C</smiles> is A 2-oxo monocarboxylic acid that is 2-oxobutanoic acid with double bond at position 3. It has the role of metabolite. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as enone .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=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-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxoicosa-11-enoic acid. Its functional parent is icosanoyl-CoA. It is a conjugate acid of (11Z)-3-oxoicosa-11-enoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>CC(C)=CCCc1ccoc1</smiles> is A monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. It has the role of metabolite. It has the role of semiochemical. It has the role of fragrance. It is also related to or classified as furans, monoterpenoid.
The molecule <smiles>CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)C[C@@H](N)c3ccccc3)C(C)=C1C2(C)C</smiles> is A taxane diterpenoid that is 3'-N-debenzoyltaxol which is lacking the 2-hydroxy group. It has the role of metabolite. Its functional parent is 3'-N-debenzoyltaxol. It is also related to or classified as acetate ester . It is also related to or classified as taxane diterpenoid, primary amino compound, tetracyclic diterpenoid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A polyprenyl phospho oligosaccharide that consists of the pentasaccharide alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>OC(CCl)CC(=O)C(O)=O</smiles> is A monocarboxylic acid that is the 5-chloro derivative of  4-hydroxy-2-oxopentanoic acid. It has the role of metabolite. Its functional parent is 4-hydroxy-2-oxopentanoic acid. It is also related to or classified as 2-oxo monocarboxylic acid .  It is also related to or classified as organochlorine compound . It is also related to or classified as 4-hydroxy monocarboxylic acid.
The molecule <smiles>OC(=O)CCS(O)(=O)=O</smiles> is A carboxyalkanesulfonic acid that is the C-sulfo derivative of propanoic acid. It has the role of metabolite. Its functional parent is propionic acid. It is also related to or classified as carboxyalkanesulfonic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A polyprenyl phospho oligosaccharide that consists of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> is A polyprenyl phospho oligosaccharide that consists of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CC=2N=CNC2</smiles> is A dipeptide formed from two L-histidine residues. It has the role of Mycoplasma genitalium metabolite. Its functional parent is L-histidine. It is also related to or classified as dipeptide .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->4)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)COP(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O)O)O</smiles> is A CDP-glycerol that is 2,3-bis-O-(phytanyl)-sn-glycerol (archaeol) having a CDP moiety attached at position 1. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of CDP-2,3-bis-O-(phytanyl)-sn-glycerol(2-). It is also related to or classified as CDP-glycerols, ether lipid.
The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-lysine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O</smiles> is A 2-(3-amino-3-carboxypropyl)-L-histidine in which position 3 on the side-chain has S-configuration. It is also related to or classified as 2-(3-amino-3-carboxypropyl)-L-histidine .
The molecule <smiles>[NH3+][C@@H](CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O</smiles> is A 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion arising from transfer of two protons from the carboxy to the amino groups of 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine. It is also related to or classified as 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion .
The molecule <smiles>CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A thioadenosine that is adenosine with the hydroxy group at C-5' substituted with an ethylthio (ethylsulfanyl) group. It has the role of metabolite. Its functional parent is adenosine. It is also related to or classified as thioadenosine.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A GDP-hexose having N-acetyl-alpha-D-perosamine as the hexose fragment. Its functional parent is perosamine. It is a conjugate acid of GDP-N-acetyl-alpha-D-perosamine(2-). It is also related to or classified as GDP-hexose .
The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-tyrosine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@@H](O)[C@@H]1N</smiles> is A GDP-hexose having 4-amino-4,6-dideoxy-alpha-D-mannose as the hexose fragment. Its functional parent is perosamine. It is a conjugate acid of GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-). It is also related to or classified as GDP-hexose .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-alanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-valine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-methionine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-serine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-asparagine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-tryptophan residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-glutamine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is A 16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4 in which the double bond at position 13-14 has E-configuration. It is also related to or classified as 16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4 .
The molecule <smiles>CCCCCCCC\C=C/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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-3-oxotetracosenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=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-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-arginine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCC\C=C/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)n1cnc2c(N)ncnc12</smiles> is A monounsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate OH groups of erucoyl-CoA. It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCC\C=C/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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z)-eicosenoyl-CoA. It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as monounsaturated 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 (11Z)-Delta(11)-fatty acyl-CoA(4-) .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-serine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-phenylalanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z)-3-oxodocosenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>Cn1c2c([nH]c(N)nc2=O)[nH]c1=O</smiles> is an  oxopurine that is  guanine with an oxo group at position 8 and a methyl substituent at position 7. It has the role of metabolite. Its functional parent is guanine. It is also related to or classified as 2-aminopurines . It is also related to or classified as oxopurine.
The molecule <smiles>NC(=S)NCC=C</smiles> is A thiourea with a prop-2-enyl group attached to one of the amines. It has the role of metabolite. Its functional parent is thiourea. It is also related to or classified as thioureas.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-methionine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-tryptophan residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>COc1ccc(cc1)C(\C(O)=O)=C\c1cccc(C)n1</smiles> is A monocarboxylic acid that is acrylic acid with substituents 4-methoxyphenyl at position 2 and 6-methylpyridin-2-yl at position 3. It has the role of metabolite. Its functional parent is acrylic acid. It is also related to or classified as monomethoxybenzene, monocarboxylic acid, pyridines.
The molecule <smiles>[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2</smiles> is A member of the class of biotins that is biotin sulfoxide with a sulfone group replacing the sulfoxide. It has the role of metabolite. Its functional parent is biotin sulfoxide. It is also related to or classified as sulfone . It is also related to or classified as biotins.
The molecule <smiles>N[C@@H](CC(O)=O)C(=O)CP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organic phosphonate that is adenosine having a [(3S)-3-amino-4-carboxy-2-oxobutyl](hydroxy)phosphoryl group attached at position 5'. It has the role of metabolite. Its functional parent is adenosine. It is also related to or classified as beta-amino acid, organic phosphonate, L-aspartic acid derivative.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A glycerophosphoinositol that is 1-D-myo-inositol substituted at position 1 by an archaetidyl group. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of 1-archaetidyl-D-myo-inositol(1-). It is also related to or classified as glycerophosphoinositol, ether lipid.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as (9Z)-octadecenoyl (oleoyl). It has the role of mouse metabolite. Its functional parent is oleic acid. It is also related to or classified as Cer(d18:0/18:1) .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O</smiles> is A dipeptide formed from two L-isoleucine residues. It has the role of Mycoplasma genitalium metabolite. It has the role of human metabolite. Its functional parent is L-isoleucine. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](CSSCCO)C(O)=O</smiles> is an S-substituted L-cysteine where the S-substituent is specified as (2-hydroxyethyl)sulfane. It has the role of metabolite. It is also related to or classified as S-substituted L-cysteine .