In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09019C1G
Common NamePIP3[3',4',5'](20:3(8Z,11Z,14Z)/11:0)
Systematic Name1-(8Z,11Z,14Z-eicosatrienoyl)-2-undecanoyl-sn-glycero-3-phosphoinositol-3,4,5-
trisphosphate
SynonymsPIP3[3',4',5'](31:3); PIP3(11:0_20:3)
Exact Mass
1030.3622 (neutral)    Calculate m/z:
FormulaC40H74O22P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassDiacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)-
InChIKeyMWVCSEKUNSOUTH-BKHNISGESA-N
InChIInChI=1S/C40H74O22P4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-33(41)
56-30-32(58-34(42)29-27-25-22-12-10-8-6-4-2)31-57-66(54,55)62-37-35(43)38(59-63(
45,46)47)40(61-65(51,52)53)39(36(37)44)60-64(48,49)50/h11,13,15-16,18-19,32,35-4
0,43-44H,3-10,12,14,17,20-31H2,1-2H3,(H,54,55)(H2,45,46,47)(H2,48,49,50)(H2,51,5
2,53)/b13-11-,16-15-,19-18-/t32-,35?,36?,37-,38+,39?,40?/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCC)=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(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)