1.0 2016-10-03 17:50:15 UTC 2020-05-11 20:41:59 UTC BMDB0009784 BMDB09784 PI(16:0/18:2(9Z,12Z)) 1-16:0-2-18:2-Phosphatidylinositol 1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 1-Hexadecanoyl-2-linoleoyl-sn-glycero-3-phospho-D-myo-inositol 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoinositol 16:0-18:2-PI Phosphatidylinositol(16:0/18:2) Phosphatidylinositol(16:0/18:2omega6) Phosphatidylinositol(34:2) PI(16:0/18:2) PI(16:0/18:2omega6) PI(34:2) PIno(16:0/18:2) PIno(16:0/18:2omega6) PIno(34:2) 1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol 1-Palmitoyl-2-linoleoyl-gpi 1-Palmitoyl-2-linoleoyl-glycero-3-phospho-(1'-myo-inositol) 1-Palmitoyl-2-linoleoyl-glycero-3-phospho-(1’-myo-inositol) 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phospho-D-myo-inositol GPI(16:0/18:2(9Z,12Z)) GPI(16:0/18:2) GPI(16:0/18:2n6) GPI(16:0/18:2W6) GPI(34:2) PI(16:0/18:2n6) PI(16:0/18:2W6) Phosphatidylinositol(16:0/18:2(9Z,12Z)) Phosphatidylinositol(16:0/18:2n6) Phosphatidylinositol(16:0/18:2W6) PI(16:0/18:2(9Z,12Z)) C43H79O13P 835.066 834.525829602 [(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid (2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid 88542-99-8 CCCCCCCCCCCCCCCC(=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/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 BSNJSZUDOMPYIR-CUKLWHKZSA-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-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol Solid logp 7.11 ALOGPS logs -5.92 ALOGPS logp 9.16 ChemAxon pka_strongest_acidic 1.83 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R)-3-(hexadecanoyloxy)-2-[(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 835.066 ChemAxon mono_mass 834.525829602 ChemAxon smiles CCCCCCCCCCCCCCCC(=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 C43H79O13P ChemAxon inchi InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 ChemAxon inchikey BSNJSZUDOMPYIR-CUKLWHKZSA-N ChemAxon polar_surface_area 209.51 ChemAxon refractivity 222 ChemAxon polarizability 96.62 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::CMs 247392 Specdb::MsMs 2810678 Specdb::MsMs 2810679 Specdb::MsMs 2810680 Specdb::NmrOneD 336058 Specdb::NmrOneD 336059 Specdb::NmrOneD 336060 Specdb::NmrOneD 336061 Specdb::NmrOneD 336062 Specdb::NmrOneD 336063 Specdb::NmrOneD 336064 Specdb::NmrOneD 336065 Specdb::NmrOneD 336066 Specdb::NmrOneD 336067 Specdb::NmrOneD 336068 Specdb::NmrOneD 336069 Specdb::NmrOneD 336070 Specdb::NmrOneD 336071 Specdb::NmrOneD 336072 Specdb::NmrOneD 336073 Specdb::NmrOneD 336074 Specdb::NmrOneD 336075 Specdb::NmrOneD 336076 Specdb::NmrOneD 336077 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 Placenta 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 28639235 73212 CPD-8321