In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08059AAN
Common NameLPIP2[3',4'](O-22:1(11Z)/0:0)
Systematic Name1-(11Z-docosenyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms-
Exact Mass
800.3278 (neutral)    Calculate m/z:
FormulaC31H63O17P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub ClassMonoalkylglycerophosphoinositol bisphosphates [GP0805]
PubChem Compound ID (CID)-
InChIKeyREOSLLAUHJIPRB-OKKZDELKSA-N
InChIInChI=1S/C31H63O17P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-4
4-23-25(32)24-45-51(42,43)48-29-26(33)27(34)30(46-49(36,37)38)31(28(29)35)47-50(
39,40)41/h11-12,25-35H,2-10,13-24H2,1H3,(H,42,43)(H2,36,37,38)(H2,39,40,41)/b12-
11-/t25-,26?,27?,28?,29+,30?,31+/m1/s1
SMILES[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(O)C1O)COCCCCC
CCCCC/C=CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)