In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09019BYC
Common NamePIP3[3',4',5'](18:2(9E,11E)/14:0)
Systematic Name1-(9E,11E-octadecadienoyl)-2-tetradecanoyl-sn-glycero-3-phosphoinositol-3,4,5-
trisphosphate
SynonymsPIP3[3',4',5'](32:2); PIP3(14:0_18:2)
Exact Mass
1046.3935 (neutral)    Calculate m/z:
FormulaC41H78O22P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassDiacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)-
InChIKeyJSVWWYBWTFRTCC-LCDMRNIOSA-N
InChIInChI=1S/C41H78O22P4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(42)57-31-
33(59-35(43)30-28-26-24-22-19-14-12-10-8-6-4-2)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/h13,15-17,33,36-41,44-4
5H,3-12,14,18-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/b15-13
+,17-16+/t33-,36?,37?,38-,39+,40?,41?/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCCCC)=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(CCCCCCC/C=C/C=C/CCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)