1.0 2010-04-08 22:05:39 UTC 2015-07-20 21:51:08 UTC FDB003098 9,12,15-Octadecatrienoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester Classified as a Natural Food Constituent (code WA) in the DFC 9,12,15-Octadecatrienoic acid 1-[(onoxy)methyl]-1,2-ethanediyl ester 9,12,15-Octadecatrienoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester C39H65O8P 692.9024 692.441705568 {2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy}phosphonic acid 2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphonic acid 94086-57-4 CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37H,3-4,9-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18- SCTIGCPAHAZQNF-YTWBPVBXSA-N belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages. 1,2-diacylglycerol-3-phosphates Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Monoalkyl phosphates Organic oxides 1,2-diacylglycerol-3-phosphate Aliphatic acyclic compound Alkyl phosphate Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Monoalkyl phosphate Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organooxygen compound Phosphoric acid ester logp 8.13 ALOGPS logs -6.77 ALOGPS solubility 1.17e-04 g/l ALOGPS logp 11.49 ChemAxon pka_strongest_acidic 1.32 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac {2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy}phosphonic acid ChemAxon average_mass 692.9024 ChemAxon mono_mass 692.441705568 ChemAxon smiles CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC ChemAxon formula C39H65O8P ChemAxon inchi InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37H,3-4,9-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18- ChemAxon inchikey SCTIGCPAHAZQNF-YTWBPVBXSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 203.68 ChemAxon polarizability 80.18 ChemAxon rotatable_bond_count 34 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11892 Specdb::MsMs 105630 Specdb::MsMs 105631 Specdb::MsMs 105632 Specdb::MsMs 172155 Specdb::MsMs 172156 Specdb::MsMs 172157 Specdb::MsMs 2346866 Specdb::MsMs 2346867 Specdb::MsMs 2346868 Specdb::MsMs 2725016 Specdb::MsMs 2725017 Specdb::MsMs 2725018 Specdb::MsMs 2957715 Specdb::MsMs 2957716 Specdb::MsMs 2957717 HMDB31093 #<Reference:0x000055ce31f811c8>