1.0 2010-04-08 22:05:40 UTC 2015-07-20 21:51:23 UTC FDB003141 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester Classified as a Natural Food Constituent (code WA) in the DFC 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(onoxy)ethyl ester 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester C37H71O8P 674.9286 674.48865576 [2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphonic acid 2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxyphosphonic acid 10015-87-9 CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(O)(O)=O InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17+ ZSXHMDPHNCOWSV-ISLYRVAYSA-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 8.91 ALOGPS logs -6.94 ALOGPS solubility 7.74e-05 g/l ALOGPS logp 12.41 ChemAxon pka_strongest_acidic 1.32 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac [2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphonic acid ChemAxon average_mass 674.9286 ChemAxon mono_mass 674.48865576 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(O)(O)=O ChemAxon formula C37H71O8P ChemAxon inchi InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17+ ChemAxon inchikey ZSXHMDPHNCOWSV-ISLYRVAYSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 188.89 ChemAxon polarizability 82.57 ChemAxon rotatable_bond_count 37 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12104 Specdb::MsMs 50574 Specdb::MsMs 50575 Specdb::MsMs 50576 Specdb::MsMs 175194 Specdb::MsMs 175195 Specdb::MsMs 175196 Specdb::MsMs 2428354 Specdb::MsMs 2428355 Specdb::MsMs 2428356 Specdb::MsMs 2506526 Specdb::MsMs 2506527 Specdb::MsMs 2506528 Specdb::MsMs 3011385 Specdb::MsMs 3011386 Specdb::MsMs 3011387 HMDB31130 #<Reference:0x000055ce323849a0>