In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09019ABR
Common NamePIP3[3',4',5'](10:0/22:1(13Z))
Systematic Name1-decanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
SynonymsPIP3[3',4',5'](32:1); PIP3(10:0_22:1)
Exact Mass
1048.4092 (neutral)    Calculate m/z:
FormulaC41H80O22P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassDiacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)-
InChIKeyZWFHGYOZJMABBG-GDBJIAAMSA-N
InChIInChI=1S/C41H80O22P4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-
35(43)59-33(31-57-34(42)29-27-25-23-10-8-6-4-2)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/h14-15,33,36-41,44-45H,
3-13,16-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/b15-14-/t33-
,36?,37?,38-,39+,40?,41?/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=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(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)