In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08049AA0
Common NameLPIP2[3',4'](18:2(9E,11E)/0:0)
Systematic Name1-(9E,11E-octadecadienoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms-
Exact Mass
756.2288 (neutral)    Calculate m/z:
FormulaC27H51O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub ClassMonoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)-
InChIKeyCXRIEVUKJNHTTA-XLTGISBPSA-N
InChIInChI=1S/C27H51O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)41-18-20(2
8)19-42-48(39,40)45-25-22(30)23(31)26(43-46(33,34)35)27(24(25)32)44-47(36,37)38/
h7-10,20,22-28,30-32H,2-6,11-19H2,1H3,(H,39,40)(H2,33,34,35)(H2,36,37,38)/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(O)C1O)COC(CCC
CCCC/C=C/C=C/CCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)