In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09019AA1
Common NamePIP3[3',4',5'](10:0/18:2(9E,12E))
Systematic Name1-decanoyl-2-(9E,12E-octadecadienoyl)-sn-glycero-3-phosphoinositol-3,4,5-
trisphosphate
SynonymsPIP3[3',4',5'](28:2); PIP3(10:0_18:2)
Exact Mass
990.3309 (neutral)    Calculate m/z:
FormulaC37H70O22P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassDiacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)-
InChIKeyIRASOUCXXKHKQI-QXYAIWGXSA-N
InChIInChI=1S/C37H70O22P4/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/h11-12,14-15,29,32-37,40-41H,3-10,1
3,16-28H2,1-2H3,(H,51,52)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)/b12-11+,15-14+/
t29-,32?,33?,34-,35+,36?,37?/m1/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=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)