In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20059ABT
Common NamePI(10:0/7:1(5E)(4Ke,7Ke))
Systematic Name1-decanoyl-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(17:1(Ke2)); PI(10:0/7:1(Ke2))
Exact Mass
626.2340 (neutral)    Calculate m/z:
FormulaC26H43O15P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)-
InChIKeyDFOMCUWGKINYIN-UPSCQHMCSA-N
InChIInChI=1S/C26H43O15P/c1-2-3-4-5-6-7-8-11-19(29)38-15-18(40-20(30)13-12-17(28)10-9
-14-27)16-39-42(36,37)41-26-24(34)22(32)21(31)23(33)25(26)35/h9-10,14,18,21-26,3
1-35H,2-8,11-13,15-16H2,1H3,(H,36,37)/b10-9+/t18-,21?,22-,23?,24?,25?,26-/m1/s1
SMILES[C@]([H])(OC(CCC(=O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(C
CCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)