mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@](O)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 20:3 in which the acyl group at position 1 is (5Z,8Z,11Z)-icosatrienoyl (meadoyl) and the hydroxy group at position 2 is unsubstituted. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 20:3 .
The molecule <smiles>[H][C@@](O)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 20:4 in which the acyl group at position 1 is (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonoyl) and the hydroxy group at position 2 is unsubstituted. It has the role of mouse metabolite. Its functional parent is arachidonic acid. It is also related to or classified as lysophosphatidylcholine(20:4/0:0) .
The molecule <smiles>COC(=O)\C=C\C(=O)NCC(N)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A  dipeptide  composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-leucine joined by peptide linkages. It has the role of metabolite. Its functional parent is L-leucine. Its functional parent is 3-aminoalanine. It is also related to or classified as methyl ester . It is also related to or classified as dipeptide .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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 (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-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](C(C)C)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-valine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCC\C=C/CCCCC(=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 (6Z)-hexadecenoyl-CoA. It is also related to or classified as hexadecenoyl-CoA(4-) .
The molecule <smiles>CCCC[C@H](N\C([O-])=C\[N+]#N)C(=O)OC</smiles> is A  diazonium betaine obtained by the deprotonation of the hydroxy group of (Z)-2-hydroxy-2-{[(2S)-1-methoxy-1-oxohexan-2-yl]amino}ethenediazonium. It has the role of metabolite. It is also related to or classified as methyl ester . It is also related to or classified as diazonium betaine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 3-oxotriacontanoic acid (3-oxomelissic acid). Its functional parent is triacontanoic acid. It is a conjugate acid of 3-oxotriacontanoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA.
The molecule <smiles>COC(=O)\C=C\C(=O)NCC(NC(=O)[C@@H](N)CCSC)C(O)=O</smiles> is A  dipeptide  composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-methionine joined by peptide linkages. It has the role of metabolite. Its functional parent is L-methionine. Its functional parent is 3-aminoalanine. It is also related to or classified as methyl ester . It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C</smiles> is A sesquiterpene that is trideca 1,3,7,11-tetraene bearing three methyl substituents at poitions 4, 8 and 12 (the 3E,7E-geoisomer). It has the role of metabolite. It is also related to or classified as sesquiterpene .
The molecule <smiles>CSS(C)(=O)=O</smiles> is A sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol. It has the role of metabolite. Its functional parent is methanethiol. Its functional parent is methanesulfonic acid.  It is also related to or classified as thiosulfonate ester . It is also related to or classified as sulfonic acid derivative.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline cation that is the conjugate acid of aclacinomycin A, obtained by protonation of the tertiary amino group. It is a conjugate acid of aclacinomycin A. It is a conjugate acid of aclacinomycin A zwitterion. It is also related to or classified as anthracycline cation.
The molecule <smiles>C1=CC=C(C2=C1C(C=3C=C4[C@H]([C@](C[C@@H](C4=C(C3C2=O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)(CC)O)C(=O)OC)=O)O</smiles> is an anthracycline that is aklavinone having an alpha-L-rhodosaminyl residue attached at position 4 via a glycosidic linkage. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. Its functional parent is aklavinone. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols .   It is also related to or classified as anthracycline .   It is also related to or classified as polyketide . It is also related to or classified as deoxy hexoside, aminoglycoside, tetracenequinones, monosaccharide derivative.
The molecule <smiles>CC1=C(CCC([O-])=O)\C(NC1=O)=C\c1[nH]c(C(=O)c2[nH]c(\C=C3NC(=O)C(C)=C/3C=C)c(C)c2C=C)c(C)c1CCC([O-])=O</smiles> is A linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 5-oxo-delta-bilirubin (more correctly known as 10-oxo-delta-bilirubin; see comment). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\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 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)-hexacosapentaenoic acid. Its functional parent is (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a conjugate acid of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-leucine and L-aspartic acid residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the tertiary amino group of 15-demethylaclacinomycin T. It is also related to or classified as zwitterion .
The molecule <smiles>CC1=C(CCC([O-])=O)\C(NC1=O)=C\c1[nH]c(C(=O)c2[nH]c(\C=C3NC(=O)C(C=C)=C/3C)c(C=C)c2C)c(C)c1CCC([O-])=O</smiles> is A linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 15-oxo-beta-bilirubin. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>NC(=O)C[C@H](NC(=O)C[NH3+])C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Asn. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>O(C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A lysophosphatidylcholine 22:5 in which the acyl group at position 1 is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl and the hydroxy group at position 2 is unsubstituted. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is also related to or classified as lysophosphatidylcholine (22:5/0:0) . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[C@@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(C)c(C)cc2nc2c1nc(=O)[nH]c2=O)[C@H](N)C(O)=O</smiles> is A L-threonine derivative that is L-threonine attached via its side-chain to FMN via a phosphate linkage. Its functional parent is FMN. It is also related to or classified as flavin mononucleotide, non-proteinogenic L-alpha-amino acid, L-threonine derivative.
The molecule <smiles>CCCCCC\C=C\C=C/CCCCCCCC(=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 octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,11E)-octadecadienoic acid. Its functional parent is 9-cis,11-trans-octadecadienoic acid. It is a conjugate acid of (9Z,11E)-octadecadienoyl-CoA(4-). It is also related to or classified as octadecadienoyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCCC(=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 heptadecanoic acid,. It has the role of metabolite. Its functional parent is heptadecanoic acid. It is a conjugate acid of heptadecanoyl-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 .
The molecule <smiles>NC(=O)CC[C@H](NC(=O)C[NH3+])C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Gln. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is a conjugate acid of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CCCCCC\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 an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E)-octadecenoic acid. Its functional parent is trans-vaccenic acid. It is a conjugate acid of (11E)-octadecenoyl-CoA(4-). It is also related to or classified as octadecenoyl-CoA .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoic acid. It is a conjugate acid of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CC(=O)N(O)CCCN</smiles> is A  member of the class of acetohydroxamic acids that is trimethylenediamine bearing N-hydroxy and N-acetyl substituents. It has the role of metabolite. Its functional parent is trimethylenediamine. It is also related to or classified as acetohydroxamic acids.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoic acid. It is a conjugate acid of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CC[C@@H]1[C@@H](C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC([O-])=O)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 3-vinylbacteriochlorophyllide a, obtained by deprotonation of the carboxy group. It is a conjugate acid of 3-vinylbacteriochlorophyllide a(2-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CCCCCCC\C=C/CCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-heptadecenoic acid. It is a conjugate acid of (9Z)-heptadecenoyl-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 monounsaturated fatty acyl-CoA.
The molecule <smiles>CSCC[C@H](NC(=O)C[NH3+])C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Met. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CCCCCCCC(=O)N[C@@H](CCO)C(O)=O</smiles> is an N-acyl-L-homoserine with the acyl group being octanoyl. Its functional parent is L-homoserine. Its functional parent is octanoic acid. It is also related to or classified as N-acyl-L-homoserine .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoic acid. It is a conjugate acid of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoic acid. It is a conjugate acid of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])[C@@]1(C)CO</smiles> is A phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as phorbol ester.
The molecule <smiles>COC(=O)\C=C\C(=O)NC[C@H](N)C(O)=O</smiles> is A monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid. It has the role of metabolite. Its functional parent is 3-amino-L-alanine. It is also related to or classified as methyl ester . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as enoate ester .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. Its functional parent is (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is a conjugate acid of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CCCCCCC[C@@H](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 (R)-3-hydroxydecanoic acid. Its functional parent is decanoic acid. It is a conjugate acid of (R)-3-hydroxydecanoyl-CoA(4-). It is also related to or classified as (R)-3-hydroxyacyl-CoA . It is also related to or classified as 3-hydroxydecanoyl-CoA .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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 (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA. It is also related to or classified as polyunsaturated 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 very long-chain acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=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 (10Z,13Z,16Z)-3-oxodocosatrienoyl-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>COc1ccc2cc(CCC(C)=O)ccc2c1</smiles> is A methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of prodrug. It has the role of cyclooxygenase 2 inhibitor. It is also related to or classified as methoxynaphthalene, methyl ketone.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. Its functional parent is (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is a conjugate acid of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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 (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-) .
The molecule <smiles>CCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine with an acyl group that is heptanoyl. It has the role of metabolite. Its functional parent is heptanoic acid. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoic acid. It is a conjugate acid of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CN(C)c1nc2n(c[n+](C)c2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine with an acyl group that is undecanoyl. It has the role of metabolite. Its functional parent is glycine. Its functional parent is undecanoic acid. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>COC(=O)[C@@H](N)CCc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A ribonucleoside 5'-monophosphate having methyl (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoate as the nucleobase. Its functional parent is guanosine. It is also related to or classified as methyl ester . It is also related to or classified as ribonucleoside 5'-monophosphate.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. Its functional parent is (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is a conjugate acid of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoic acid. It is a conjugate acid of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.