1.0 2016-10-03 17:56:34 UTC 2020-05-11 19:48:52 UTC BMDB0010006 BMDB10006 PIP(20:3(5Z,8Z,11Z)/18:0) {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-3-[(5Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonate C50H92O18P2 1043.216 1042.575890118 {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid [H]\C(CCCCCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CCCC(=O)OC[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)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(52)64-40-42(66-44(53)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h17,19,22-23,27,29,41-42,45-51,54-57H,3-16,18,20-21,24-26,28,30-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b19-17-,23-22-,29-27-/t41-,42+,45?,46?,47?,48-,49-,50+/m1/s1 RYVVVONHMHVHPL-SRXXCYCZSA-N Solid logp 6.69 ALOGPS logs -5.38 ALOGPS logp 9.77 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)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 1043.216 ChemAxon mono_mass 1042.575890118 ChemAxon smiles [H]\C(CCCCCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CCCC(=O)OC[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)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C50H92O18P2 ChemAxon inchi InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(52)64-40-42(66-44(53)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h17,19,22-23,27,29,41-42,45-51,54-57H,3-16,18,20-21,24-26,28,30-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b19-17-,23-22-,29-27-/t41-,42+,45?,46?,47?,48-,49-,50+/m1/s1 ChemAxon inchikey RYVVVONHMHVHPL-SRXXCYCZSA-N ChemAxon polar_surface_area 285.5 ChemAxon refractivity 269.4 ChemAxon polarizability 115.49 ChemAxon rotatable_bond_count 47 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 1302151 Specdb::MsMs 1302152 Specdb::MsMs 1302153 Specdb::MsMs 1416733 Specdb::MsMs 1416734 Specdb::MsMs 1416735 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