In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09059AAG
Common NameLPIP3[3',4',5'](O-18:1(9Z)/0:0)
Systematic Name1-(9Z-octadecenyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms-
Exact Mass
824.2316 (neutral)    Calculate m/z:
FormulaC27H56O20P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassMonoalkylglycerophosphoinositol trisphosphates [GP0905]
PubChem Compound ID (CID)-
InChIKeyXFXKMQBPLNAEKX-LHUKDUBQSA-N
InChIInChI=1S/C27H56O20P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-42-19-21(28)2
0-43-51(40,41)47-24-22(29)25(44-48(31,32)33)27(46-50(37,38)39)26(23(24)30)45-49(
34,35)36/h9-10,21-30H,2-8,11-20H2,1H3,(H,40,41)(H2,31,32,33)(H2,34,35,36)(H2,37,
38,39)/b10-9-/t21-,22?,23?,24-,25+,26?,27?/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(OP(=O)(O)O)C1
O)COCCCCCCCC/C=CCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)