In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20059AAU
Common NamePI(10:0/2:0)
Systematic Name1-decanoyl-2-acetyl-sn-glycero-3-phosphoinositol
SynonymsPI(12:0); PI(10:0/2:0)
Exact Mass
530.2128 (neutral)    Calculate m/z:
FormulaC21H39O13P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)-
InChIKeyVYOLJMBUMOWCJN-KVXKCFFCSA-N
InChIInChI=1S/C21H39O13P/c1-3-4-5-6-7-8-9-10-15(23)31-11-14(33-13(2)22)12-32-35(29,30
)34-21-19(27)17(25)16(24)18(26)20(21)28/h14,16-21,24-28H,3-12H2,1-2H3,(H,29,30)/
t14-,16?,17-,18?,19?,20?,21-/m1/s1
SMILES[C@]([H])(OC(C)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)