1.0 2016-09-30 22:46:51 UTC 2020-05-21 16:29:06 UTC BMDB0001498 BMDB01498 Inositol 1,4,5-trisphosphate 1,4,5-Insp3 D-Myo-inositol 1,4,5-trisphosphate D-MYO-inositol-1,4,5-triphosphATE Ins(1,4,5)P3 InsP3 IP3 1D-Myo-inositol 1,4,5-trisphosphate D-Myo-inositol 1,4,5-trisphosphoric acid D-MYO-inositol-1,4,5-triphosphoric acid 1D-Myo-inositol 1,4,5-trisphosphoric acid Inositol 1,4,5-trisphosphoric acid Myo-inositol 1,4,5-trisphosphate 1,4,5-IP3 Inositol 1,4,5-triphosphate Myoinositol 1,4,5-triphosphate D-myo-Inositol 1,4,5-triphosphate IP 3 Inositol 1,4,5-trisphosphate Inositol triphosphate Inositol trisphosphate Triphosphoinositol myo-Inositol 1,4,5-triphosphate myo-Inositol triphosphate myo-Inositol trisphosphate C6H15O15P3 420.0956 419.962379346 {[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid InsP3 88269-39-0 O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1 MMWCIQZXVOZEGG-XJTPDSDZSA-N belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Inositol phosphates Cyclohexanols Hydrocarbon derivatives Monoalkyl phosphates Organic oxides Polyols Aliphatic homomonocyclic compound Alkyl phosphate Cyclohexanol Hydrocarbon derivative Inositol phosphate Monoalkyl phosphate Organic oxide Organic phosphoric acid derivative Phosphoric acid ester Polyol Secondary alcohol Aliphatic homomonocyclic compounds myo-inositol trisphosphate Solid logp -0.86 ALOGPS logs -1.45 ALOGPS logp -4.2 ChemAxon pka_strongest_acidic 0.54 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 420.0956 ChemAxon mono_mass 419.962379346 ChemAxon smiles O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O ChemAxon formula C6H15O15P3 ChemAxon inchi InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1 ChemAxon inchikey MMWCIQZXVOZEGG-XJTPDSDZSA-N ChemAxon polar_surface_area 260.97 ChemAxon refractivity 68.39 ChemAxon polarizability 29.61 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 9 ChemAxon physiological_charge -6 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 Activation of PKC Through G Protein-Coupled Receptor SMP0108001 BCR Signaling Pathway SMP0120940 EGF Signalling Pathway SMP0120924 Fc Epsilon Receptor I Signaling in Mast Cells SMP0108186 G-Protein Signaling Through Tubby Proteins SMP0120943 Histamine H1 Receptor Activation SMP0108002 Inositol Metabolism SMP0087242 Inositol Phosphate Metabolism SMP0087256 Ion Channel and Phorbal Esters Signaling Pathway SMP0120945 Lysophosphatidic Acid LPA1 Signalling SMP0108191 Lysophosphatidic Acid LPA2 Signalling SMP0108193 Lysophosphatidic Acid LPA3 Signalling SMP0108194 Lysophosphatidic Acid LPA4 Signalling SMP0108196 Lysophosphatidic Acid LPA5 Signalling SMP0108198 Muscle/Heart Contraction SMP0119378 Phosphatidylinositol Phosphate Metabolism SMP0087258 T Cell Receptor Signaling Pathway SMP0120935 Specdb::CMs 2506 Specdb::CMs 38098 Specdb::CMs 165758 Specdb::NmrOneD 147960 Specdb::NmrOneD 147961 Specdb::NmrOneD 147962 Specdb::NmrOneD 147963 Specdb::NmrOneD 147964 Specdb::NmrOneD 147965 Specdb::NmrOneD 147966 Specdb::NmrOneD 147967 Specdb::NmrOneD 147968 Specdb::NmrOneD 147969 Specdb::NmrOneD 147970 Specdb::NmrOneD 147971 Specdb::NmrOneD 147972 Specdb::NmrOneD 147973 Specdb::NmrOneD 147974 Specdb::NmrOneD 147975 Specdb::NmrOneD 147976 Specdb::NmrOneD 147977 Specdb::NmrOneD 147978 Specdb::NmrOneD 147979 Specdb::MsMs 178305 Specdb::MsMs 178306 Specdb::MsMs 178307 Specdb::MsMs 180621 Specdb::MsMs 180622 Specdb::MsMs 180623 Specdb::MsMs 1471711 Specdb::MsMs 1471712 Specdb::MsMs 1471713 Specdb::MsMs 1471714 Specdb::MsMs 1471715 Specdb::MsMs 1471716 Specdb::MsMs 1471717 Specdb::MsMs 1471718 Specdb::MsMs 1471719 Specdb::MsMs 1471720 Specdb::MsMs 1471721 Specdb::MsMs 1471722 Specdb::MsMs 1471723 Specdb::MsMs 1471724 Specdb::MsMs 1471725 Specdb::MsMs 1471726 Specdb::MsMs 1471727 Specdb::MsMs 1471728 Specdb::MsMs 1471729 Epidermis 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 Neuron 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 Pancreas 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 Platelet 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 Spleen 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 388562 FDB022657 DB03401 C01245 16595 439456 C00007460 INOSITOL-1-4-5-TRISPHOSPHATE 1485108 Inositol trisphosphate 6282 Cooke, Allan M.; Potter, Barry V. L.; Gigg, Roy. Synthesis of DL-myo-inositol 1,4,5-trisphosphate. Tetrahedron Letters (1987), 28(20), 2305-8. BMDBP00072 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1 P10894 PLCB1 Enzyme BMDBP00073 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-4 P21671 PLCD4 Enzyme BMDBP00074 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase zeta-1 Q1RML2 PLCZ1 Enzyme BMDBP00075 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 P10895 PLCD1 Enzyme BMDBP00076 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 P08487 PLCG1 Enzyme BMDBP00077 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4 Q07722 PLCB4 Enzyme BMDBP01330 Unconventional myosin-Ic Q27966 MYO1C Enzyme BMDBP01334 Inositol 1,4,5-trisphosphate receptor type 2 Q8WN96 ITPR2 Enzyme BMDBP01335 Prostaglandin D2 receptor A5D7K8 PTGDR Enzyme BMDBP01336 Erlin-2 Q1RMU4 ERLIN2 Enzyme BMDBP01337 Inositol 1,4,5-trisphosphate receptor type 1 Q9TU34 ITPR1 Enzyme BMDBP01338 Inositol 1,4,5-trisphosphate receptor type 3 Q8WN95 ITPR3 Enzyme BMDBP02946 Kinase F1N1W2 IPMK Enzyme BMDBP02948 Multiple inositol polyphosphate histidine phosphatase, 1 Q2TBT6 MINPP1 Enzyme BMDBP02949 Synaptojanin-1 O18964 SYNJ1 Enzyme BMDBP03138 Kinase A4FV33 ITPKA Enzyme