mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(CCCCN1)CC(=O)C[C@@]1([H])CCCCN1</smiles> is A piperidine alkaloid that is piperidine substituted by a 2-oxo-3-[(2R)-piperidin-2-yl]propyl group at position 2. It has the role of plant metabolite. It is also related to or classified as ketone . It is also related to or classified as piperidine alkaloid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@@H]1O[C@H]1[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1NC(C)=O</smiles> is A disaccharide derivative comprising two N-acetyl-alpha-D-glucosamine residues linked (1->3), with a 6-aminopentylphospho group linked to each O-6 and with the anomeric carbon at the reducing end linked (1->2) to the O-2 of D-glyceric acid. It is also related to or classified as disaccharide derivative.
The molecule <smiles>O=C(O[C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])[H])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is A phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as icosanoyl and arachidonoyl respectively. Its functional parent is icosanoic acid. It is also related to or classified as phosphatidylcholine 40:4 . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-leucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-isoleucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-lysine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residue via C-glycosidic linkages at positions 6 and 8 respectively. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as flavone C-glycoside.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as lauroyl (dodecanoyl). It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as dodecanoate ester .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> is A dipeptide formed from L-valine and L-alanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-valine 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)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-valine and L-glutamine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-phenylalanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O</smiles> is A dipeptide formed from L-valine and L-leucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-valine and L-phenylalanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is A dipeptide formed from L-valine and L-lysine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-tryptophan residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O</smiles> is A dipeptide formed from L-valine and L-isoleucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>O(C[C@@H](C(=O)[O-])[NH3+])P(=O)(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)O)[O-]</smiles> is A 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-palmitoyl-sn-glycero-3-phosphoserine. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as lysophosphatidylserine 16:0(1-) .
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O</smiles> is A dipeptide formed from L-valine and L-methionine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide formed from L-valine and L-serine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-valine and L-glutamic acid residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC</smiles> is A phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and palmitoyl respectively. It is also related to or classified as phosphatidylcholine 28:0 . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine . It is also related to or classified as dodecanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is A phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. Its functional parent is hexadecanoic acid. It is also related to or classified as phosphatidylcholine 28:0 . It is also related to or classified as dodecanoate ester .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and palmitoyl respectively. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 34:0 . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is A tripeptide formed from L-valine, L-tyrosine and L-valine residues joined in sequence. It has the role of metabolite. It is also related to or classified as tripeptide .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is  eriodictyol substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is eriodictyol. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as neohesperidoside . It is also related to or classified as trihydroxyflavanone, flavanone glycoside, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylserine 36:4 that is the conjugate base of 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is also related to or classified as phosphatidylserine 36:4(1-) .
The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-valine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylserine 34:2 that is the conjugate base of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is also related to or classified as phosphatidylserine 34:2(1-) .
The molecule <smiles>[Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin chloride that has peonidin as the cationic component. It has the role of antioxidant. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as anthocyanidin chloride .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-sn-glycero-3-phosphoethanolamine. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as lysophosphatidylethanolamine zwitterion 18:0 .
The molecule <smiles>CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1</smiles> is an organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma. It has the role of anticoronaviral agent. It has the role of antineoplastic agent. It has the role of B-Raf inhibitor. It is also related to or classified as sulfonamide . It is also related to or classified as organofluorine compound . It is also related to or classified as aminopyrimidine, 1,3-thiazoles.
The molecule <smiles>[Cl-].COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin chloride that has petunidin as the cationic component. It has the role of metabolite. It is also related to or classified as anthocyanidin chloride .
The molecule <smiles>[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCCC1=N[C@]([H])(CS1)c1nc(cs1)C(=O)NCCCCNC(N)=N</smiles> is A glycopeptide originally isolated from the bacterium Streptomyces verticillus which contains a (4'R)-4',5'-dihydro-2,4'-bi-1,3-thiazole-2',4-diyl moiety with a a 4-guanidylbutylaminocarbonyl group attached to the 4-position of the terminal thiazole ring. Like all phleomycins, phleomycin D1 can form complexes with redox-active metals such as Co, Cu, and Fe. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of bacterial metabolite.  It is also related to or classified as glycopeptide . It is also related to or classified as chelate-forming peptide, guanidines, bi-1,3-thiazole, disaccharide derivative.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O</smiles> is A cardenolide glycoside that is the 2'-acetyl derivative of neriifolin. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is neriifolin.  It is also related to or classified as acetate ester . It is also related to or classified as cardenolide glycoside, monosaccharide derivative.
The molecule <smiles>OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl</smiles> is an dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent.  It is also related to or classified as dichlorobenzene . It is also related to or classified as ether . It is also related to or classified as phenols . It is also related to or classified as benzyl alcohols, secondary amino compound.
The molecule <smiles>CS(O)(=O)=O.CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of dabrafenib and methanesulfonic acid. Used for treatment of metastatic melanoma. It has the role of antineoplastic agent. It has the role of B-Raf inhibitor. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>OCc1cc(ccc1O)[C@@H](O)C[NH2+]CCCCCCOCCOCc1c(Cl)cccc1Cl</smiles> is an organic cation that is the conjugate acid of vilanterol, obtained by protonation of the secondary amino group. It is a conjugate acid of vilanterol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-dehydro-D-glucose-6-phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COc1cccc(C=NNc2ccccn2)c1O</smiles> is A hydrazone obtained by formal condensation of the carbonyl group of 2-hydroxy-3-methoxybenzaldehyde with 2-hydrazinopyridine. It has the role of chelator. Its functional parent is salicylaldehyde.  It is also related to or classified as phenols .  It is also related to or classified as hydrazone . It is also related to or classified as pyridines, aromatic ether.
The molecule <smiles>[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the two amino groups of 3,3'-neotrehalosadiamine. It is a conjugate acid of 3,3'-neotrehalosadiamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12</smiles> is an indolyl carbohydrate that is the beta-D-galactoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-galactosidase, which cleaved the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has the role of chromogenic compound.  It is also related to or classified as beta-D-galactoside . It is also related to or classified as organochlorine compound . It is also related to or classified as organobromine compound . It is also related to or classified as indolyl carbohydrate, D-aldohexose derivative.
The molecule <smiles>CC(=NNC(N)=O)c1cc(CNC(=O)CCl)cs1</smiles> is A semicarbazone obtained by formal condensation of the keto group of N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide with the hydrazino group of semicarbazide. Its functional parent is chloroacetic acid. Its functional parent is semicarbazide.  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 semicarbazone . It is also related to or classified as thiophenes, ureas.
The molecule <smiles>COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(OC)c(OC)c(OC)cc3-c2cc1OC</smiles> is Neoisostegane. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages. It is also related to or classified as oligonucleotide .
The molecule <smiles>Nc1ccc(Cl)cc1O</smiles> is phenol carrying amino and chloro substituents at positions 2 and 5 respectively. It is part of the degradation pathway of 4-chloronitrobenzene, CHEBI:34399. It is also related to or classified as phenols . It is also related to or classified as primary amino compound, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine. It is also related to or classified as 1-stearoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as phosphatidylethanolamine 36:1 zwitterion .
The molecule <smiles>OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl</smiles> is A triphenylacetate salt obtained by combining vilanterol with one equivalent of  triphenylacetic acid. Used in combination with fluticasone furoate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It is also related to or classified as triphenylacetate salt.
The molecule <smiles>[O-][N+](=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the phenolic hydroxy group of 4-nitrophenol. Its functional parent is glycine. Its functional parent is 4-nitrophenol. Its functional parent is phthalimide. It is also related to or classified as carboxylic ester .  It is also related to or classified as phthalimides . It is also related to or classified as C-nitro compound.
The molecule <smiles>[H]C(=O)C(\Cl)=C/C=C(/[NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of 2-amino-5-chloro-cis,cis-muconic 6-semialdehyde. It is also related to or classified as amino-acid zwitterion, organic molecular entity.
The molecule <smiles>CC1=NN(C(=O)C1=C(C)NCc1ccccc1)c1ccc(Br)cc1Br</smiles> is A ring assembly that is the 2-(2,4-dibromophenyl) derivative of 4-[1-(benzylamino)ethylidene]-5-methyl-2,4-dihydropyrazol-3-one. It is also related to or classified as organobromine compound . It is also related to or classified as enamine . It is also related to or classified as pyrazolone.
The molecule <smiles>C=1N(C(NC(C1[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O)=O)=O)C</smiles> is A C-nucleoside phosphate consisting of N(1)-methylpseudouridine substituted at position 5' by a  monophosphate group. Its functional parent is pseudouridine. It is also related to or classified as C-nucleoside phosphate.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-lauroyl-sn-glycero-3-phosphate. It is also related to or classified as 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>CCCCCC\C=C\CCCCCCCCC(O)=O</smiles> is the trans-isomer of 10-heptadecenoic acid. It is also related to or classified as 10-heptadecenoic acid .
The molecule <smiles>Cn1c(=N)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having N(3)-methylcytosine as the nucleobase. Its functional parent is cytidine 5'-monophosphate. It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>Cc1oc2cc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc2c(=O)c1-c1ccc2OCCOc2c1</smiles> is A carboxylic ester obtained by formal condensation of that carboxy group of {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid with the hydroxy group of 7-hydroxy-4-methylchromen-2-one.   It is also related to or classified as carboxylic ester . It is also related to or classified as chromones, coumarins, benzodioxine.
The molecule <smiles>CCCCC\C=C\C\C=C\CCCCCCCC(O)=O</smiles> is an octadecadienoic acid containing two E (trans) double bonds at positions 9 and 12. It has the role of metabolite. It is also related to or classified as octadecadienoic acid, omega-6 fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CCCCCC\C=C/CCCCCCCCC(O)=O</smiles> is the cis-isomer of 10-heptadecenoic acid. It has the role of plant metabolite. It is a conjugate acid of (10Z)-heptadecenoate. It is also related to or classified as 10-heptadecenoic acid .
The molecule <smiles>CCCC\C=C\CCCCCCCCC(O)=O</smiles> is the trans-isomer of pentadec-10-enoic acid. It is also related to or classified as 10-pentadecenoic acid .
The molecule <smiles>CCCCCC\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A lysophosphatidyl-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are myristoyl (tetradecanoyl) and palmitoyl (hexadecanoyl) respectively. It has the role of mouse metabolite. It is also related to or classified as phosphatidylcholine 30:0 . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1</smiles> is an N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide in which both stereocentres have R configuration. It has the role of EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is also related to or classified as N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide .