1.0 2016-10-03 17:56:13 UTC 2020-05-11 19:48:43 UTC BMDB0009995 BMDB09995 PIP(18:3(6Z,9Z,12Z)/18:1(9Z)) {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonate C48H86O18P2 1013.146 1012.528939925 {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]([H])(COC[C@@]([H])(O)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)COC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC InChI=1S/C48H86O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(50)62-38-40(64-42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-61-35-39(49)36-63-68(59,60)66-48-45(54)43(52)44(53)47(46(48)55)65-67(56,57)58/h11,13,17-20,23,25,39-40,43-49,52-55H,3-10,12,14-16,21-22,24,26-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,19-17-,20-18-,25-23-/t39-,40+,43?,44?,45?,46-,47-,48+/m1/s1 RALOAEBUADTDQZ-QXUHXKECSA-N Solid logp 6.16 ALOGPS logs -5.06 ALOGPS logp 8.52 ChemAxon pka_strongest_acidic 1.08 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 1013.146 ChemAxon mono_mass 1012.528939925 ChemAxon smiles [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]([H])(COC[C@@]([H])(O)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)COC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC ChemAxon formula C48H86O18P2 ChemAxon inchi InChI=1S/C48H86O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(50)62-38-40(64-42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-61-35-39(49)36-63-68(59,60)66-48-45(54)43(52)44(53)47(46(48)55)65-67(56,57)58/h11,13,17-20,23,25,39-40,43-49,52-55H,3-10,12,14-16,21-22,24,26-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,19-17-,20-18-,25-23-/t39-,40+,43?,44?,45?,46-,47-,48+/m1/s1 ChemAxon inchikey RALOAEBUADTDQZ-QXUHXKECSA-N ChemAxon polar_surface_area 285.5 ChemAxon refractivity 261.32 ChemAxon polarizability 109.31 ChemAxon rotatable_bond_count 44 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge -3 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 1287871 Specdb::MsMs 1287872 Specdb::MsMs 1287873 Specdb::MsMs 1402648 Specdb::MsMs 1402649 Specdb::MsMs 1402650 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