In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08049AA9
Common NameLPIP2[3',4'](20:0/0:0)
Systematic Name1-eicosanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms-
Exact Mass
788.2914 (neutral)    Calculate m/z:
FormulaC29H59O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub ClassMonoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)-
InChIKeyNBRINPHANJXUAP-DURRJFMYSA-N
InChIInChI=1S/C29H59O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)43-2
0-22(30)21-44-50(41,42)47-27-24(32)25(33)28(45-48(35,36)37)29(26(27)34)46-49(38,
39)40/h22,24-30,32-34H,2-21H2,1H3,(H,41,42)(H2,35,36,37)(H2,38,39,40)/t22-,24?,2
5?,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(O)C1O)COC(CCC
CCCCCCCCCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)