mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z)-3-hydroxydocosenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytriacontanoyl-CoA [(R)-3-hydroxymelissoyl-CoA]; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyicosanoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 3-hydroxyicosanoyl-CoA(4-) .
The molecule <smiles>NC(=N)NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1</smiles> is A member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has the role of antineoplastic agent. It has the role of sodium channel blocker. It has the role of apoptosis inducer. It has the role of odorant receptor antagonist. Its functional parent is amiloride.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as organochlorine compound . It is also related to or classified as guanidines, aromatic amine, pyrazines, azepanes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 saturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of triacontanoyl-CoA (melissoyl-CoA); major species at pH 7.3. It is also related to or classified as ultra-long-chain fatty acyl-CoA(4-) . It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A hydroxypiperidine that is deoxynojirimycin (duvoglustat) in which the amino hydrogen is replaced by a nonyl group. It has the role of antiviral agent. It has the role of EC 3.2.1.45 (glucosylceramidase) inhibitor. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is duvoglustat. It is also related to or classified as hydroxypiperidine, tertiary amino compound.
The molecule <smiles>Nc1ccc(N)c(c1)[N+]([O-])=O</smiles> is A primary amino compound that is p-phenylenediamine in which one of the hydrogens attached to the benzene ring is replaced by a nitro group. It is a cosmetic hair dye intermediate that is used in permanent hair colouring products (diluted 1:1 with an oxidising agent prior to application). Its functional parent is 1,4-phenylenediamine. It is also related to or classified as C-nitro compound, primary amino compound.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)O1</smiles> is A single-stranded DNA oligonucleotide comprising two 2'-deoxyguanosine residues connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide, single-stranded DNA oligonucleotide.
The molecule <smiles>CCCCC\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 A polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z)-icosadienoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-substituted propionyl-CoA(4-) . 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 (11Z)-Delta(11)-fatty acyl-CoA(4-) .
The molecule <smiles>CNCCC=C1c2ccccc2CCc2ccccc12</smiles> is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of  amitriptyline. It has the role of antidepressant. It has the role of analgesic. It has the role of antineoplastic agent. It has the role of adrenergic uptake inhibitor. It has the role of drug metabolite. It has the role of apoptosis inducer. Its functional parent is amitriptyline. It is also related to or classified as secondary amine . It is also related to or classified as organic tricyclic compound.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(O)=O)n2cnc3c(N)ncnc23)O1</smiles> is A single-stranded DNA oligonucleotide comprising 2'-deoxyadenosine and 2'-deoxyguanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>Oc1cc(O)c2c(oc(cc2=O)-c2ccccc2)c1O</smiles> is A trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as trihydroxyflavone.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>C1CC=2C(C(C=3C1=CC=CC3)=CCCNC)=CC=CC2.Cl</smiles> is Nortriptyline hydrochloride. It has the role of geroprotector. It is also related to or classified as organic tricyclic compound.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCC(O)=O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxyoctanedioic acid. It is a conjugate acid of (S)-3-hydroxyoctanedioyl-CoA(5-). It is also related to or classified as (S)-3-hydroxyacyl-CoA .
The molecule <smiles>CCCCC\C=C/C\C=C/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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy 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)\C=C\CCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-oct-2-enedioic acid. It is a conjugate acid of trans-2-octenedioyl-CoA(5-). It is also related to or classified as 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)CC(=O)CCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxooctanedioic acid. It is a conjugate acid of 3-oxooctanedioyl-CoA(5-). It is also related to or classified as 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)C[C@@H](O)CCCCCCCCC(O)=O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of (S)-3-hydroxydodecanedioyl-CoA(5-). It is also related to or classified as (S)-3-hydroxyacyl-CoA .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy 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)\C=C\CCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-dodecenedioic acid. Its functional parent is traumatic acid. It is a conjugate acid of trans-2-dodecenedioyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/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)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl 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)\C=C\CCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-decenedioic acid. It is a conjugate acid of trans-2-decenedioyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy 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)CC(=O)CCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxododecanedioic acid. It is a conjugate acid of 3-oxododecanedioyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</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 (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoic acid. It is a conjugate acid of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoic acid. It is a conjugate acid of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-). It is also related to or classified as (S)-3-hydroxyacyl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain 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)CC(=O)CCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of 3-oxodecanedioyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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 (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoic acid. Its functional parent is (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCC[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-hydroxystearic acid. It is a conjugate acid of (R)-3-hydroxystearoyl-CoA(4-). It is also related to or classified as (R)-3-hydroxyacyl-CoA . 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 .