In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20059AAK
Common NamePI(10:0/18:2(10E,12Z)(9OH[R]))
Systematic Name1-decanoyl-2-(9R-HODE)-sn-glycero-3-phosphoinositol
SynonymsPI(28:2(OH)); PI(10:0/18:2(OH))
Exact Mass
766.4268 (neutral)    Calculate m/z:
FormulaC37H67O14P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)-
InChIKeyDIWUFUOOIRPVCY-QDRHZUEPSA-N
InChIInChI=1S/C37H67O14P/c1-3-5-7-9-11-14-18-22-28(38)23-19-15-13-17-21-25-31(40)50-2
9(26-48-30(39)24-20-16-12-10-8-6-4-2)27-49-52(46,47)51-37-35(44)33(42)32(41)34(4
3)36(37)45/h11,14,18,22,28-29,32-38,41-45H,3-10,12-13,15-17,19-21,23-27H2,1-2H3,
(H,46,47)/b14-11-,22-18+/t28-,29+,32?,33+,34?,35?,36?,37+/m0/s1
SMILES[C@]([H])(OC(CCCCCCC[C@@H](O)/C=C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(
O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)