1.0 2016-10-03 17:54:47 UTC 2020-05-11 19:48:01 UTC BMDB0009944 BMDB09944 PIP(16:2(9Z,12Z)/18:0) {[(1R,2R,3S)-3-({[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonate C43H80O16P2 915.045 914.492160492 {[(1R,2R,3S)-3-({[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid [(1R,2R,3S)-3-{[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid [H]\C(CCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=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)CCCCCCCCCCCCCCCCC InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h8,10,14,16,35,38-43,46-49H,3-7,9,11-13,15,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b10-8-,16-14-/t35-,38?,39?,40?,41-,42-,43+/m1/s1 SNVHCYWMCGHCMU-YUKIGACMSA-N Solid logp 6.18 ALOGPS logs -4.92 ALOGPS logp 9.04 ChemAxon pka_strongest_acidic 1.08 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac {[(1R,2R,3S)-3-({[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid ChemAxon average_mass 915.045 ChemAxon mono_mass 914.492160492 ChemAxon smiles [H]\C(CCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=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)CCCCCCCCCCCCCCCCC ChemAxon formula C43H80O16P2 ChemAxon inchi InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h8,10,14,16,35,38-43,46-49H,3-7,9,11-13,15,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b10-8-,16-14-/t35-,38?,39?,40?,41-,42-,43+/m1/s1 ChemAxon inchikey SNVHCYWMCGHCMU-YUKIGACMSA-N ChemAxon polar_surface_area 256.04 ChemAxon refractivity 232.88 ChemAxon polarizability 99.79 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 1285039 Specdb::MsMs 1285040 Specdb::MsMs 1285041 Specdb::MsMs 1399858 Specdb::MsMs 1399859 Specdb::MsMs 1399860 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