In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20059ABS
Common NamePI(10:0/6:1(4E)(6Ke))
Systematic Name1-decanoyl-2-(6-oxo-4E-hexenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(16:1(Ke)); PI(10:0/6:1(Ke))
Exact Mass
598.2390 (neutral)    Calculate m/z:
FormulaC25H43O14P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)-
InChIKeyUGRDYAWYAPATSL-YXBLYTCPSA-N
InChIInChI=1S/C25H43O14P/c1-2-3-4-5-6-7-9-12-18(27)36-15-17(38-19(28)13-10-8-11-14-26
)16-37-40(34,35)39-25-23(32)21(30)20(29)22(31)24(25)33/h8,11,14,17,20-25,29-33H,
2-7,9-10,12-13,15-16H2,1H3,(H,34,35)/b11-8+/t17-,20?,21-,22?,23?,24?,25-/m1/s1
SMILES[C@]([H])(OC(CC/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCC
CCC)=O
MS Spectra-     
StatusActive (generated by computational methods)