In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08069ABA
Common NameLPIP2[4',5'](P-22:0/0:0)
Systematic Name1-(1Z-docosenyl)-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms-
Exact Mass
800.3278 (neutral)    Calculate m/z:
FormulaC31H63O17P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub Class1Z-alkenylglycerophosphoinositol bisphosphates [GP0806]
PubChem Compound ID (CID)-
InChIKeyKTSRSYUZLHLHIC-IOJYLESDSA-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/h21-22,25-35H,2-20,23-24H2,1H3,(H,42,43)(H2,36,37,38)(H2,39,40,41)/b22-
21-/t25-,26?,27+,28?,29-,30?,31?/m1/s1
SMILES[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CO/C=CC
CCCCCCCCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)