In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09019AAP
Common NamePIP3[3',4',5'](10:0/18:1(11E))
Systematic Name1-decanoyl-2-(11E-octadecenoyl)-sn-glycero-3-phosphoinositol-3,4,5-
trisphosphate
SynonymsPIP3[3',4',5'](28:1); PIP3(10:0_18:1)
Exact Mass
992.3466 (neutral)    Calculate m/z:
FormulaC37H72O22P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassDiacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)-
InChIKeyVGFXNOICGFWROF-XWTYSBPESA-N
InChIInChI=1S/C37H72O22P4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(39)55-29(
27-53-30(38)25-23-21-19-10-8-6-4-2)28-54-63(51,52)59-34-32(40)35(56-60(42,43)44)
37(58-62(48,49)50)36(33(34)41)57-61(45,46)47/h12-13,29,32-37,40-41H,3-11,14-28H2
,1-2H3,(H,51,52)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)/b13-12+/t29-,32?,33?,34-
,35+,36?,37?/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCC/C=C/CCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O
P(=O)(O)O)C(OP(=O)(O)O)C1O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)