In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20059AAF
Common NamePI(10:0/12:1(10E)(9OH,12OH,12Ke))
Systematic Name1-decanoyl-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(22:1(OH2,Ke)); PI(10:0/12:1(OH2,Ke))
Exact Mass
714.3228 (neutral)    Calculate m/z:
FormulaC31H55O16P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)-
InChIKeyCDAHHXBSFORBOK-XJMWPALDSA-N
InChIInChI=1S/C31H55O16P/c1-2-3-4-5-6-9-12-15-24(35)44-19-22(46-25(36)16-13-10-7-8-11
-14-21(32)17-18-23(33)34)20-45-48(42,43)47-31-29(40)27(38)26(37)28(39)30(31)41/h
17-18,21-22,26-32,37-41H,2-16,19-20H2,1H3,(H,33,34)(H,42,43)/b18-17+/t21?,22-,26
?,27-,28?,29?,30?,31-/m1/s1
SMILES[C@]([H])(OC(CCCCCCCC(O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1
O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)