mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C=7C(=C(N=CN7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,22-dien-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-hexadecenoylcarnitine having (2E)-hexadecenoyl as the acyl substituent. Its functional parent is (E)-hexadec-2-enoic acid. It is also related to or classified as O-hexadecenoylcarnitine .
The molecule <smiles>NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of avibactam, obtained by deprotonation of the sulfo group. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCC(=O)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-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-methyl-3-oxopalmitoyl-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-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@@H]1CCCCCCCC(O)=O</smiles> is A 9(10)-EpOME in which the epoxide has 9R,10S stereochemistry. It is also related to or classified as 9(10)-EpOME .
The molecule <smiles>[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1</smiles> is A hydrochloride that is the monohydrochloride salt of pseudoephedrine. It has the role of plant metabolite. It is also related to or classified as hydrochloride.
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](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-N,N'-diacetylbacillosamine; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O</smiles> is the acyclic form of L-talose. It is also related to or classified as L-talose .
The molecule <smiles>O(C(CCCCCCC/C=C/CCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-octadecenoylcarnitine in which the acyl group is specified as (9E)-octadec-9-enoyl. Its functional parent is elaidic acid. It is also related to or classified as O-octadecenoylcarnitine .
The molecule <smiles>CCCCCC(=O)OCC</smiles> is A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has the role of metabolite. It is also related to or classified as fatty acid ethyl ester . It is also related to or classified as hexanoate ester .
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)CCCCCCC\C=C/CCCCCCCCO</smiles> is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 18-hydroxyoleoyl-CoA; major species at pH 7.3. 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 omega-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CC(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1</smiles> is A diterpene that is abietane having three double bonds located at positions 8, 11 and 13. It has the role of plant metabolite. It is also related to or classified as diterpene .
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)CCCCCCC\C=C/CCCCCCCCO</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 18-hydroxyoleic acid. Its functional parent is oleic acid. It is a conjugate acid of 18-hydroxyoleoyl-CoA(4-).  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, omega-hydroxy fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is propenoyl. It is also related to or classified as O-acyl-L-carnitine . It is also related to or classified as O-propenoylcarnitine .
The molecule <smiles>NC(=[NH2+])NCCCCNC(=O)\C=C\c1ccc(O)cc1</smiles> is A p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has E-geochemistry. It is a conjugate acid of (E)-p-coumaroylagmatine. It is also related to or classified as p-coumaroylagmatine(1+) .
The molecule <smiles>NC(=N)NCCCCNC(=O)\C=C\c1ccc(O)cc1</smiles> is A p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has E-geochemistry. Its functional parent is trans-4-coumaric acid. It is also related to or classified as p-coumaroylagmatine .
The molecule <smiles>CN1[C@H]2CCC[C@@H]1CC(=O)C2</smiles> is an azabicycloalkane alkaloid that is 9-azabicyclo[3.3.1]nonane substituted by a methyl group at position 9 and an oxo group at position 3. It is found in pomegranate trees. It has the role of plant metabolite. It is also related to or classified as alkaloid . It is also related to or classified as azabicycloalkane, cyclic ketone, tertiary amino compound.
The molecule <smiles>CC(CO)[C@@H](O)CC[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</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 26. It has the role of human 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 26-hydroxy steroid, 24-hydroxy steroid, oxysterol.
The molecule <smiles>CC(C)(C)C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is A C5-acylcarnitine in which the acyl group specified is pivaloyl. It has the role of metabolite. Its functional parent is pivalic acid. It is also related to or classified as C5-acylcarnitine .
The molecule <smiles>CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 4beta and 24S. It has the role of human xenobiotic metabolite. 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 24-hydroxy steroid, cholestanoid, oxysterol, 4-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 32:0 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>NC(=N)NCCCCNC(=O)\C=C/c1ccc(O)cc1</smiles> is A p-coumaroylagmatine in which the double bond of the coumaroyl component has Z-geochemistry. Its functional parent is cis-4-coumaric acid. It is also related to or classified as p-coumaroylagmatine .
The molecule <smiles>COc1cc(\C=C/C(=O)NCCCCNC(N)=N)ccc1O</smiles> is A 4-hydroxy-3-methoxycinnamoylagmatine in which the double bond of the 4-hydroxy-3-methoxycinnamoyl component has Z-geochemistry. Its functional parent is cis-ferulic acid. It is also related to or classified as 4-hydroxy-3-methoxycinnamoylagmatine .
The molecule <smiles>NC(=[NH2+])NCCCCNC(=O)\C=C/c1ccc(O)cc1</smiles> is A p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has Z-geochemistry. It is a conjugate acid of (Z)-p-coumaroylagmatine. It is also related to or classified as p-coumaroylagmatine(1+) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are myristoyl and stearoyl respectively. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 32:0 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine 32:3 in which the acyl groups at positions 1 and 2 are tetradecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. Its functional parent is alpha-linolenic acid. It is also related to or classified as phosphatidylcholine 32:3 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A N-octadecenoylsphingosine-1-phosphocholine in which the acyl group specified is (11Z)-octadecenoyl. It has the role of metabolite. It is also related to or classified as sphingomyelin d18:1/18:1 .
The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the furanose form of D-arabinose 5-phosphate. Its functional parent is D-arabinofuranose. It is a conjugate acid of D-arabinofuranose 5-phosphate(2-). It is also related to or classified as D-arabinose 5-phosphate.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 32:2 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (9Z,12Z)-octadecadienoyl respectively. Its functional parent is linoleic acid. It is also related to or classified as phosphatidylcholine 32:2 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 25. It has the role of human 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 25-hydroxy steroid, 24-hydroxy steroid, oxysterol.
The molecule <smiles>C[C@H](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 3beta-hydroxycholest-5-en-26-al in which the stereocentre at position 25 has R-configuration. Its functional parent is (25R)-cholest-5-ene-3beta,26-diol. It is also related to or classified as 3beta-hydroxycholest-5-en-26-al .
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](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A GDP-hexose having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the hexose component. It has the role of bacterial metabolite. Its functional parent is bacillosamine. It is a conjugate acid of GDP-N,N'-diacetylbacillosamine(2-). It is also related to or classified as GDP-hexose .
The molecule <smiles>CC(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)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 20-methyl-3-oxopregna-4,17-dien-21-oic acid. It is a conjugate acid of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 32:1 in which the acyl groups specified at positions 1 and 2 are oleoyl and myristoyl respectively. Its functional parent is oleic acid. It is also related to or classified as phosphatidylcholine 32:1 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>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-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctanoic acid. Its functional parent is 3-hydroxyoctanoic acid. It is a conjugate acid of 3-hydroxyoctanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=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 steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,22-dioxochol-4-en-24-oic acid. It is a conjugate acid of 3,22-dioxochol-4-en-24-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C=7C(=C(N=CN7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,22-dien-24-oic acid. It is a conjugate acid of 3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>C[C@H](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)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 17-hydroxy-3-oxopregn-4-en-20-carboxylic acid. It is a conjugate acid of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A  phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and linoleoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is linoleic acid. It is also related to or classified as phosphatidylcholine 34:2 .
The molecule <smiles>C[C@H](CCC(=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)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychol-5-en-24-oic acid. It is a conjugate acid of 3beta-hydroxychol-5-en-24-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC</smiles> is A  phosphatidylcholine 30:0 in which the acyl group specified at positions 1 and 2 is pentadecanoyl. Its functional parent is pentadecanoic acid. It is also related to or classified as phosphatidylcholine 30:0 .
The molecule <smiles>C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3beta-hydroxycholest-5-en-26-oic acid in which the stereocentre at position 25 has R-configuration. Its functional parent is (25R)-3beta-hydroxycholest-5-en-26-al. It is a conjugate acid of (25R)-3beta-hydroxycholest-5-en-26-oate. It is also related to or classified as 3beta-hydroxycholest-5-en-26-oic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylcholine 34:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z)-hexadecenoyl respectively. Its functional parent is palmitoleic acid. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 34:1 .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCC(O)=O</smiles> is A hexadecadienoic acid having two double bonds located at positions 7 and 10 (the 7Z,10Z-geoisomer). It is also related to or classified as hexadecadienoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 36:0 in which the acyl groups at positions 1 and 2 are tetradecanoyl and docosanoyl respectively. Its functional parent is docosanoic acid. It is also related to or classified as phosphatidylcholine 36:0 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CC(=CCC(=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)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCC(=O)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-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group  of 2-methyl-3-oxopalmitic acid. It is a conjugate acid of 2-methyl-3-oxopalmitoyl-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 methyl-branched fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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/CC</smiles> is A phosphatidylcholine 34:4 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is all-cis-octadeca-6,9,12,15-tetraenoic acid. It is also related to or classified as phosphatidylcholine 34:4 .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 34:4 in which teh acyl groups specified at positions 1 and 2 are tetradecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. Its functional parent is arachidonic acid. It is also related to or classified as phosphatidylcholine 34:4 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. Its functional parent is oleic acid. Its functional parent is palmitoleic acid. It is also related to or classified as phosphatidylcholine 34:2 .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and octadecanoyl respectively. Its functional parent is cis-vaccenic acid. It is also related to or classified as 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidylcholine 36:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and tetradecanoyl respectively. Its functional parent is docosanoic acid. It is also related to or classified as phosphatidylcholine 36:0 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroid acid anion that is the conjugate base of (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as steroid acid anion.
The molecule <smiles>C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at 4beta and 26 positions and has R-configuration at position 25. It has the role of human xenobiotic metabolite. 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 26-hydroxy steroid, cholestanoid, oxysterol, 4-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-octadecenoyl respectively. Its functional parent is cis-vaccenic acid. It is also related to or classified as 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3beta-hydroxycholest-5-en-26-oate in which the stereocentre at position 25 has R-configuration. It is also related to or classified as 3beta-hydroxycholest-5-en-26-oate .
The molecule <smiles>CCCC\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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-hexadec-11-enoyl-CoA; major species at pH 7.3. It is also related to or classified as hexadecenoyl-CoA(4-) .
The molecule <smiles>CCCC\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 hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-hexadec-11-enoic acid. Its functional parent is (Z)-hexadec-11-enoic acid. It is a conjugate acid of (11Z)-hexadec-11-enoyl-CoA(4-). It is also related to or classified as hexadecenoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. Its functional parent is linoleic acid. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 36:2 .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 36:3 in which the acyl group specified at positions 1 and 2 are hexadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is also related to or classified as 1-palmitoyl-2-icosatrienoyl-sn-glycero-3-phosphocholine .
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/CCCCC</smiles> is A phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. Its functional parent is octadecanoic acid. It is also related to or classified as gamma-linolenic acid . It is also related to or classified as phosphatidylcholine 36:3 .