In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09049AA9
Common NameLPIP3[3',4',5'](20:0/0:0)
Systematic Name1-eicosanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms-
Exact Mass
868.2578 (neutral)    Calculate m/z:
FormulaC29H60O21P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassMonoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)-
InChIKeyRUWDQUVBEOZOLQ-GFBJQBODSA-N
InChIInChI=1S/C29H60O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)45-2
0-22(30)21-46-54(43,44)50-26-24(32)27(47-51(34,35)36)29(49-53(40,41)42)28(25(26)
33)48-52(37,38)39/h22,24-30,32-33H,2-21H2,1H3,(H,43,44)(H2,34,35,36)(H2,37,38,39
)(H2,40,41,42)/t22-,24?,25?,26-,27+,28?,29?/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)COC(CCCCCCCCCCCCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)