In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09049AA0
Common NameLPIP3[3',4',5'](18:2(9E,11E)/0:0)
Systematic Name1-(9E,11E-octadecadienoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms-
Exact Mass
836.1952 (neutral)    Calculate m/z:
FormulaC27H52O21P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassMonoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)-
InChIKeyIPDNBVOXQZHFRA-XMFXMYPFSA-N
InChIInChI=1S/C27H52O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)43-18-20(2
8)19-44-52(41,42)48-24-22(30)25(45-49(32,33)34)27(47-51(38,39)40)26(23(24)31)46-
50(35,36)37/h7-10,20,22-28,30-31H,2-6,11-19H2,1H3,(H,41,42)(H2,32,33,34)(H2,35,3
6,37)(H2,38,39,40)/b8-7+,10-9+/t20-,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)COC(CCCCCCC/C=C/C=C/CCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)