In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09019AKD
Common NamePIP3[3',4',5'](14:0/18:3(9Z,12Z,15Z))
Systematic Name1-tetradecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol-3,
4,5-trisphosphate
SynonymsPIP3[3',4',5'](32:3); PIP3(14:0_18:3)
Exact Mass
1044.3779 (neutral)    Calculate m/z:
FormulaC41H76O22P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassDiacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)-
InChIKeyJWWSHRDQYAQJMR-UGQHWCCSSA-N
InChIInChI=1S/C41H76O22P4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(43)59-33(
31-57-34(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-
64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h5,7,11,13,16-17,33,36-
41,44-45H,3-4,6,8-10,12,14-15,18-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(
H2,52,53,54)/b7-5-,13-11-,17-16-/t33-,36?,37?,38-,39+,40?,41?/m1/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O
)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)COC(CCCCCCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)