1.0 2016-10-03 18:00:47 UTC 2020-05-11 19:50:51 UTC BMDB0010151 BMDB10151 PIP3(18:0/16:1(9Z)) {[(1S,2S,3S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonate C43H84O22P4 1077.018 1076.440472337 {[(1S,2S,3S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid [(1S,2S,3S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid [H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O InChI=1S/C43H84O22P4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)59-33-35(61-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-60-69(57,58)65-40-38(46)41(62-66(48,49)50)43(64-68(54,55)56)42(39(40)47)63-67(51,52)53/h14,16,35,38-43,46-47H,3-13,15,17-34H2,1-2H3,(H,57,58)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56)/b16-14-/t35-,38+,39?,40-,41+,42?,43?/m1/s1 LNEUQXPUYSJZFM-WILNSTAWSA-N Solid logp 4.40 ALOGPS logs -3.46 ALOGPS logp 9.15 ChemAxon pka_strongest_acidic 0.38 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[(1S,2S,3S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 1077.018 ChemAxon mono_mass 1076.440472337 ChemAxon smiles [H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O ChemAxon formula C43H84O22P4 ChemAxon inchi InChI=1S/C43H84O22P4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)59-33-35(61-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-60-69(57,58)65-40-38(46)41(62-66(48,49)50)43(64-68(54,55)56)42(39(40)47)63-67(51,52)53/h14,16,35,38-43,46-47H,3-13,15,17-34H2,1-2H3,(H,57,58)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56)/b16-14-/t35-,38+,39?,40-,41+,42?,43?/m1/s1 ChemAxon inchikey LNEUQXPUYSJZFM-WILNSTAWSA-N ChemAxon polar_surface_area 349.1 ChemAxon refractivity 253.51 ChemAxon polarizability 110.72 ChemAxon rotatable_bond_count 45 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge -7 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 1276516 Specdb::MsMs 1276517 Specdb::MsMs 1276518 Specdb::MsMs 1391446 Specdb::MsMs 1391447 Specdb::MsMs 1391448 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 BMDBP01331 Arf-GAP with coiled-coil, ANK repeat and PH domain-containing protein 1 A5PK26 ACAP1 Enzyme