In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08049AAP
Common NameLPIP2[3',4'](18:1(11E)/0:0)
Systematic Name1-(11E-octadecenoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms-
Exact Mass
758.2445 (neutral)    Calculate m/z:
FormulaC27H53O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub ClassMonoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)-
InChIKeyDSECCEDTJJSPTO-RGAIBUJVSA-N
InChIInChI=1S/C27H53O18P3/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/
h7-8,20,22-28,30-32H,2-6,9-19H2,1H3,(H,39,40)(H2,33,34,35)(H2,36,37,38)/b8-7+/t2
0-,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
CCCCCC/C=C/CCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)