In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09049ABI
Common NameLPIP3[3',4',5'](20:4(5E,8E,11E,14E)/0:0)
Systematic Name1-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphoinositol-3,4,5-
trisphosphate
Synonyms-
Exact Mass
860.1952 (neutral)    Calculate m/z:
FormulaC29H52O21P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassMonoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)-
InChIKeyDVJLUCNADAIWBE-CVQOTMBOSA-N
InChIInChI=1S/C29H52O21P4/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/h6-7,9-10,12-13,15-16,22,24-30,32-33H,2-5,8,11,14,17-21H2,1H3,
(H,43,44)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)/b7-6+,10-9+,13-12+,16-15+/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(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)