1.0 2016-10-03 17:56:49 UTC 2020-05-11 19:49:00 UTC BMDB0010015 BMDB10015 PIP(20:4(5Z,8Z,11Z,14Z)/16:0) {[(1R,2R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonate C45H80O16P2 939.067 938.492160492 {[(1R,2R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid [(1R,2R,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid [H]C(CCCCC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)OC[C@]([H])(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)CCCCCCCCCCCCCCC InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17-18,20,22,25,27,37,40-45,48-51H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11-,18-17-,22-20-,27-25-/t37-,40?,41?,42?,43-,44-,45+/m1/s1 AEEHLCZZIFPYLR-GFUDIZBJSA-N Solid logp 6.42 ALOGPS logs -5.15 ALOGPS logp 9.2 ChemAxon pka_strongest_acidic 1.08 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac {[(1R,2R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid ChemAxon average_mass 939.067 ChemAxon mono_mass 938.492160492 ChemAxon smiles [H]C(CCCCC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)OC[C@]([H])(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)CCCCCCCCCCCCCCC ChemAxon formula C45H80O16P2 ChemAxon inchi InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17-18,20,22,25,27,37,40-45,48-51H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11-,18-17-,22-20-,27-25-/t37-,40?,41?,42?,43-,44-,45+/m1/s1 ChemAxon inchikey AEEHLCZZIFPYLR-GFUDIZBJSA-N ChemAxon polar_surface_area 256.04 ChemAxon refractivity 244.31 ChemAxon polarizability 101.52 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 11 ChemAxon donor_count 7 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 1239289 Specdb::MsMs 1239290 Specdb::MsMs 1239291 Specdb::MsMs 1354714 Specdb::MsMs 1354715 Specdb::MsMs 1354716 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