1.0 2016-10-03 17:52:03 UTC 2020-05-11 19:46:45 UTC BMDB0009848 BMDB09848 PI(18:2(9Z,12Z)/18:1(11Z)) [(2R)-2-[(11Z)-Octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinate C45H81O13P 861.104 860.541479666 [(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid (2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C45H81O13P/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/h11,13-14,16-17,19,37,40-45,48-52H,3-10,12,15,18,20-36H2,1-2H3,(H,53,54)/b13-11-,16-14-,19-17-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 FGYIQWPIAQUVIU-QFBNJJBMSA-N Solid logp 7.23 ALOGPS logs -6.11 ALOGPS logp 9.69 ChemAxon pka_strongest_acidic 1.83 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid ChemAxon average_mass 861.104 ChemAxon mono_mass 860.541479666 ChemAxon smiles [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O ChemAxon formula C45H81O13P ChemAxon inchi InChI=1S/C45H81O13P/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/h11,13-14,16-17,19,37,40-45,48-52H,3-10,12,15,18,20-36H2,1-2H3,(H,53,54)/b13-11-,16-14-,19-17-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 ChemAxon inchikey FGYIQWPIAQUVIU-QFBNJJBMSA-N ChemAxon polar_surface_area 209.51 ChemAxon refractivity 232.32 ChemAxon polarizability 98.95 ChemAxon rotatable_bond_count 39 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 1240465 Specdb::MsMs 1240466 Specdb::MsMs 1240467 Specdb::MsMs 1355887 Specdb::MsMs 1355888 Specdb::MsMs 1355889 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