In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08059AA3
Common NameLPIP2[3',5'](O-22:1(9Z)/0:0)
Systematic Name1-(9Z-docosenyl)-sn-glycero-3-phosphoinositol-3,5-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)-
InChIKeyJJAXATKOCDUISO-ZUORLPKFSA-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)48-31-27(34)29(46-49(36,37)38)26(33)30(28(31)35)47-50(
39,40)41/h13-14,25-35H,2-12,15-24H2,1H3,(H,42,43)(H2,36,37,38)(H2,39,40,41)/b14-
13-/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(O)C(OP(=O)(O)O)C1O)COCCCCC
CCC/C=CCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)