In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09049AB3
Common NameLPIP3[3',4',5'](26:0/0:0)
Systematic Name1-hexacosanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms-
Exact Mass
952.3517 (neutral)    Calculate m/z:
FormulaC35H72O21P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassMonoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)-
InChIKeyWZOCVIAIUGYTIN-PBJPAZBRSA-N
InChIInChI=1S/C35H72O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2
3-24-25-29(37)51-26-28(36)27-52-60(49,50)56-32-30(38)33(53-57(40,41)42)35(55-59(
46,47)48)34(31(32)39)54-58(43,44)45/h28,30-36,38-39H,2-27H2,1H3,(H,49,50)(H2,40,
41,42)(H2,43,44,45)(H2,46,47,48)/t28-,30?,31?,32-,33+,34?,35?/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)