1.0 2020-03-25 16:05:48 UTC 2020-05-11 19:21:29 UTC BMDB0096704 LysoPA(0:0/18:1(9Z)) Lysophosphatidic acid(18:1) LPA(0:0/18:1(9Z)) LPA(0:0/18:1) Lysophosphatidic acid(0:0/18:1) 2-Oleoyl-glycero-3-phosphate 2-(9Z-Octadecenoyl)-phosphatidic acid 2-(9Z-Octadecenoyl)-glycero-3-phosphate LPA(18:1) {3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}phosphonate C21H41O7P 436.526 436.258990658 {3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}phosphonic acid 3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphonic acid CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COP(O)(O)=O InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9- ZOOLJLSXNRZLDH-KTKRTIGZSA-N belongs to the class of organic compounds known as 2-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-2 position. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates 2-acylglycerol-3-phosphates Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monoalkyl phosphates Monocarboxylic acids and derivatives Organic oxides Primary alcohols 2-acylglycerol-3-phosphate Alcohol Aliphatic acyclic compound Alkyl phosphate Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monoalkyl phosphate Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organooxygen compound Phosphoric acid ester Primary alcohol Aliphatic acyclic compounds logp 4.70 ALOGPS logs -5.40 ALOGPS logp 5.49 ChemAxon pka_strongest_acidic 1.32 ChemAxon pka_strongest_basic -3 ChemAxon iupac {3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}phosphonic acid ChemAxon average_mass 436.526 ChemAxon mono_mass 436.258990658 ChemAxon smiles CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COP(O)(O)=O ChemAxon formula C21H41O7P ChemAxon inchi InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9- ChemAxon inchikey ZOOLJLSXNRZLDH-KTKRTIGZSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 115.3 ChemAxon polarizability 49.6 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2666947 Specdb::MsMs 2666948 Specdb::MsMs 2666949 Specdb::MsMs 3011963 Specdb::MsMs 3011964 Specdb::MsMs 3011965 Specdb::CMs 39407 Specdb::CMs 136105 Specdb::CMs 143839 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 56947016