1.0 2016-10-03 17:52:06 UTC 2020-05-11 19:46:47 UTC BMDB0009850 BMDB09850 PI(18:2(9Z,12Z)/18:2(9Z,12Z)) 1,2-Bis(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol 1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 1,2-Dilinoleoyl-phosphatidylinositol 1-18:2-2-18:2-Phosphatidylinositol 1-18:2-2-18:2-PI Phosphatidylinositol(18:2/18:2) Phosphatidylinositol(18:2n6/18:2n6) Phosphatidylinositol(18:2phosphatidylinositol phosphate(18:2omega6/18:2omega6)6/18:2omega6) Phosphatidylinositol(36:4) PI(18:2/18:2) PI(18:2n6/18:2n6) PI(18:2phosphatidylinositol phosphate(18:2omega6/18:2omega6)6/18:2omega6) PI(36:4) Phosphatidylinositol(18:2phosphatidylinositol phosphoric acid(18:2omega6/18:2omega6)6/18:2omega6) PI(18:2phosphatidylinositol phosphoric acid(18:2omega6/18:2omega6)6/18:2omega6) 1,2-Dilinoleoyl-gpi 1,2-Dilinoleoyl-glycero-3-phospho-(1'-myo-inositol) 1,2-Dilinoleoyl-glycero-3-phospho-(1’-myo-inositol) 1,2-Dilinoleoyl-sn-glycero-3-phospho-D-myo-inositol 1,2-Dilinoleoyl-sn-glycero-3-phosphoinositol GPI(18:2(9Z,12Z)/18:2(9Z,12Z)) GPI(18:2/18:2) GPI(18:2n6/18:2n6) GPI(18:2W6/18:2W6) GPI(36:4) PI(18:2W6/18:2W6) Phosphatidylinositol(18:2(9Z,12Z)/18:2(9Z,12Z)) Phosphatidylinositol(18:2W6/18:2W6) PI(18:2(9Z,12Z)/18:2(9Z,12Z)) C45H79O13P 859.088 858.525829602 [(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid (2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid 182509-36-0 CCCCC\C=C/C\C=C/CCCCCCCC(=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)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 JTPRPYYVVJBCFF-KCTNQGFXSA-N belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositols. These are lipids containing a myo-inositol attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols 1-phosphatidyl-1D-myo-inositols Carbonyl compounds Carboxylic acid esters Cyclohexanols Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Inositol phosphates Organic oxides Polyols 1-phosphatidyl-1d-myo-inositol Alcohol Aliphatic homomonocyclic compound Alkyl phosphate Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Cyclohexanol Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Inositol phosphate Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organooxygen compound Phosphoric acid ester Polyol Secondary alcohol Aliphatic homomonocyclic compounds 1-phosphatidyl-1D-myo-inositol Solid logp 6.88 ALOGPS logs -6.07 ALOGPS logp 9.32 ChemAxon pka_strongest_acidic 1.83 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid ChemAxon average_mass 859.088 ChemAxon mono_mass 858.525829602 ChemAxon smiles CCCCC\C=C/C\C=C/CCCCCCCC(=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)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C45H79O13P ChemAxon inchi InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 ChemAxon inchikey JTPRPYYVVJBCFF-KCTNQGFXSA-N ChemAxon polar_surface_area 209.51 ChemAxon refractivity 233.44 ChemAxon polarizability 98.36 ChemAxon rotatable_bond_count 38 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2384513 Specdb::MsMs 2384514 Specdb::MsMs 2384515 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 Brain 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 30786282 77348 CPD-8328