mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O</smiles> is A pyridopyrimidine that is used (as its dimethyl sulfoxide addition compound) for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has the role of anticoronaviral agent. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.    It is also related to or classified as organoiodine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as pyridopyrimidine . It is also related to or classified as acetamides, aromatic amine, ring assembly, cyclopropanes.
The molecule <smiles>[Na+].C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12</smiles> is an organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1. It has the role of HIV-1 integrase inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an ultra-long-chain fatty acid anion that is the conjugate base of dotriacontanoic acid (lacceroic acid), obtained by deprotonation of the carboxy group. Its functional parent is 3-oxodotriacontanoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an ultra-long-chain fatty acid anion that is the conjugate base of tetratriacontanoic aacid, obtained by deprotonation of the carboxy group. It is also related to or classified as ultra-long-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as very long-chain fatty acid anion . It is also related to or classified as (2R)-2-hydroxy fatty acid anion .
The molecule <smiles>C[C@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O</smiles> is an L-rhamnofuranose having beta-configuration at the anomeric centre. It is also related to or classified as L-rhamnofuranose .
The molecule <smiles>C=1(C=2C=CC(N(C)C)=CC2)SC=3C=C(C)C=CC3[N+]1C.[Cl-]</smiles> is an organic chloride salt having 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has the role of geroprotector. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic chloride salt.
The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of omega-hydroxydotriacontanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as omega-hydroxy-ultra-long-chain fatty acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> is A very long-chain fatty acid that is lignoceric acid bearing an (R)-2-hydroxy substituent. Its functional parent is tetracosanoic acid. It is a conjugate acid of (R)-2-hydroxylignocerate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as (2R)-2-hydroxy fatty acid anion . It is also related to or classified as 2-hydroxyoctacosanoate .
The molecule <smiles>[2H]C([2H])([2H])[C@]([2H])(N)C(O)=O</smiles> is A deuterated compound that is L-alanine in which the alpha-hydrogen and the three methyl hydrogens are replaced by deuterium. It is also related to or classified as L-alpha-amino acid . It is also related to or classified as alanine . It is also related to or classified as deuterated compound.
The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of omega-hydroxytriacontanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as omega-hydroxy-ultra-long-chain fatty acid anion . It is also related to or classified as ultra-long-chain fatty acid anion .
The molecule <smiles>CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C</smiles> is A benzothiazolium ion obtained by methylation of the thiazole nitrogen of 2-[4-(dimethylamino)phenyl]-6-methyl-1,3-benzothiazole; the cationic component of thioflavin T. It is also related to or classified as benzothiazolium ion.
The molecule <smiles>C[C@@H](C([O-])=O)[n+]1cc(O)ccc1CO</smiles> is an iminium betaine that is L-alanine in which the amino group is replaced by a 5-hydroxy-2-(hydroxymethyl)pyridinium-1-yl moiety. It has the role of flavouring agent. Its functional parent is L-alanine. It is also related to or classified as iminium betaine.
The molecule <smiles>CCC1=C(CO)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is A member of the class of chlorophyll that is chlorophyll a substituted at position 7(1) by a hydroxy group. Its functional parent is chlorophyll a. It is a conjugate acid of 7(1)-hydroxychlorophyll a(1-). It is also related to or classified as methyl ester . It is also related to or classified as chlorophyll .
The molecule <smiles>[2H]C([2H])(C(O)=O)C([2H])([2H])C([2H])(N)C(O)=O</smiles> is A deuterated compound that is glutamic acid in which the hydrogens at positions 2, 3, 3, 4 and 4 are replaced by deuterium. It is also related to or classified as deuterated compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>[2H]C([2H])(C(O)=O)C(O)(C(O)=O)C([2H])([2H])C(O)=O</smiles> is A deuterated compound that is citric acid in which the four methylene hydrogens are replaced by deuterium. It is also related to or classified as tertiary alcohol . It is also related to or classified as tricarboxylic acid, deuterated compound.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite. Its functional parent is alpha-L-rhamnopyranose. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as flavonols . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as monosaccharide derivative, quercetin O-glycoside.
The molecule <smiles>C[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is  quercetin  attached to a beta-D-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has the role of metabolite. Its functional parent is beta-D-fucose. It is also related to or classified as beta-D-fucoside . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as monosaccharide derivative, quercetin O-glycoside.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(C)=O</smiles> is A 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and oleoyl. Its functional parent is oleic acid. Its functional parent is 1-O-palmityl-2-acetyl-sn-glycerol. It is also related to or classified as 1-alkyl-2-acetyl-3-acyl-sn-glycerol .
The molecule <smiles>C[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A D-rhamnofuranose having beta-configuration at the anomeric centre. It has the role of metabolite. It is also related to or classified as D-rhamnofuranose .
The molecule <smiles>C[C@H](O)[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H]1O</smiles> is A quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has the role of metabolite. It is also related to or classified as tetrahydroxyflavone .  It is also related to or classified as beta-L-rhamnofuranoside . It is also related to or classified as monosaccharide derivative, quercetin O-glycoside.
The molecule <smiles>CCCCCCCCCCCCCCCCOCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-alkyl-3-acylglycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl. Its functional parent is oleic acid. Its functional parent is 1-O-palmitylglycerol. It is also related to or classified as 1-alkyl-3-acylglycerol .
The molecule <smiles>[2H]c1c([2H])c([2H])c(CC(N)C(O)=O)c([2H])c1[2H]</smiles> is A deuterated compound that is phenylalanine in which the five aromatic hydrogens are replaced by deuterium. It is also related to or classified as deuterated compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is a conjugate acid of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine(1-). It is also related to or classified as galactosylceramide sulfate . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of oleoyl ethanolamide. Its functional parent is ethanolamine. Its functional parent is oleic acid. It is also related to or classified as fatty acid ester . It is also related to or classified as N,O-diacylethanolamine . It is also related to or classified as fatty amide.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)NC(C)=O</smiles> is A 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and oleoyl respectively. Its functional parent is oleic acid. Its functional parent is N-acetylsphingosine. It is also related to or classified as 1-O-acyl-N-acetylsphingosine .
The molecule <smiles>Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](CO)O2)c(=O)n1</smiles> is A 24-residue single-stranded DNA oligonucleotide consisting of an alternating sequence of deoxycytidine and deoxyguanosine residues, all connected by 3'->5' phosphodiester linkages. It forms one strand of the double-stranded DNA oligonucleotide [d(C-G).d(C-G)]12 [synonym d(CG/GC)12]. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC</smiles> is an alkylglycerol that is 1-palmityl-2-methyl-sn-glycerol carrying an additional oleoyl substituent at position 3. Its functional parent is oleic acid. It is also related to or classified as monoacylglycerol . It is also related to or classified as alkylglycerol.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 18:1 in which the acyl group is specified as oleoyl and is located at position 2. Its functional parent is oleic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as oleoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC</smiles> is an alkylglycerol having palmityl (hexadecyl) and methyl groups located at position2 1 and 2 respectively (the S-enantiomer). It is also related to or classified as 1-alkyl-2-methyl-sn-glycerol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a conjugate acid of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1-). It is also related to or classified as galactosylceramide sulfate . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. Its functional parent is oleic acid. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 36:1 .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. Its functional parent is hexadecanoic acid. Its functional parent is N-acetylsphingosine. It is also related to or classified as 1-O-acyl-N-acetylsphingosine .
The molecule <smiles>O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)C(O)=O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with one of the hydroxy groups of  meso-tartaric acid. It has the role of metabolite. Its functional parent is meso-tartaric acid. Its functional parent is trans-caffeic acid. It is also related to or classified as catechols . It is also related to or classified as dicarboxylic acid, cinnamate ester, tetraric acid derivative.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 20:4 in which the acyl group is specified as arachidonoyl and is located at position 2. Its functional parent is arachidonic acid. It is also related to or classified as lysophosphatidylcholine(0:0/20:4) .
The molecule <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2</smiles> is A glycopeptide that is isolated from Amycolatopsis orientalis. It has the role of antimicrobial agent. It has the role of bacterial metabolite. Its functional parent is vancomycin aglycone. It is also related to or classified as glycopeptide .   It is also related to or classified as organochlorine compound . It is also related to or classified as heterodetic cyclic peptide, polyphenol, cyclic ether, monosaccharide derivative.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of anandamide. Its functional parent is oleic acid. Its functional parent is anandamide.  It is also related to or classified as fatty acid ester . It is also related to or classified as fatty amide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 18:0 in which the acyl group is specified as stearoyl (octadecanoyl) and is located at position 2. It has the role of human metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as lysophosphatidylcholine(0:0/18:0) .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 18:2 in which the acyl group is specified as linoleoyl and is located at position 2. Its functional parent is linoleic acid. It is also related to or classified as linoleoyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine(0:0/18:2) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and stearoyl (octadecanoyl) respectively. Its functional parent is octadecanoic acid. Its functional parent is N-acetylsphingosine. It is also related to or classified as 1-O-acyl-N-acetylsphingosine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(C)=O</smiles> is A 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. Its functional parent is N-acetylsphingosine. It is also related to or classified as 1-O-acyl-N-acetylsphingosine .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. Its functional parent is oleic acid. It is also related to or classified as oleoyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as lysophosphatidylethanolamine zwitterion 18:1 .
The molecule <smiles>O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 6. It has the role of metabolite. Its functional parent is beta-D-glucose. Its functional parent is trans-4-coumaric acid. It is also related to or classified as phenols . It is also related to or classified as cinnamate ester, O-acyl carbohydrate.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 22:6 in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and is located at position 2. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 2-docosahexaenoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)NC(C)=O</smiles> is A 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is N-acetylsphingosine. It is also related to or classified as 1-O-acyl-N-acetylsphingosine .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-linoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. Its functional parent is linoleic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as lysophosphatidylethanolamine zwitterion 18:2 .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 16:0 in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. Its functional parent is hexadecanoic acid. It is also related to or classified as lysophosphatidylcholine(0:0/16:0) . It is also related to or classified as lysophosphatidylcholine 16:0 .
The molecule <smiles>O[C@H]([C@H](OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has the role of metabolite. Its functional parent is meso-tartaric acid. Its functional parent is cis-caffeic acid. It is also related to or classified as catechols . It is also related to or classified as dicarboxylic acid, cinnamate ester, tetraric acid derivative.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 4. It has the role of metabolite. Its functional parent is beta-D-glucose. Its functional parent is trans-4-coumaric acid. It is also related to or classified as phenols . It is also related to or classified as cinnamate ester, O-acyl carbohydrate.
The molecule <smiles>Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is A cyclic purine nucleotide that is cyclic ADP-ribose substituted at position O-2' by a phospho group. It has the role of metabolite. It has the role of calcium channel agonist. It has the role of signalling molecule. Its functional parent is cyclic ADP-beta-D-ribose. It is a conjugate acid of 2'-phospho-cyclic ADP-ribose(3-). It is also related to or classified as nucleotide-sugar . It is also related to or classified as cyclic purine nucleotide.
The molecule <smiles>O[C@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an O-acyl carbohydrate that is alpha-D-glucose bearing a trans-4-coumaroyl substituent at position 6. It has the role of metabolite. Its functional parent is alpha-D-glucose. Its functional parent is trans-4-coumaric acid. It is also related to or classified as phenols . It is also related to or classified as cinnamate ester, O-acyl carbohydrate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as docosanoyl. It is a conjugate acid of 1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine(1-). It is also related to or classified as galactosylceramide sulfate . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H](Oc2ccccc2)[C@@H]1O</smiles> is A ribose derivative that is the 5-phospho derivative of phenyl alpha-D-ribofuranoside. Its functional parent is alpha-D-ribose.  It is also related to or classified as pentoside . It is also related to or classified as ribose monophosphate, ribose derivative.
The molecule <smiles>[H]C(=O)\C=C\CC\C=C/CC</smiles> is an enal that is (2E,6Z)-nona-2,6-diene substituted by an oxo group at position 1. It has the role of plant metabolite. It is also related to or classified as trans-2,3-unsaturated fatty aldehyde . It is also related to or classified as enal .