In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20079AAR
Common NamePA(10:0/18:2(9Z,12Z)(8OH[S]))
Systematic Name1-decanoyl-2-(8S-HODE)-sn-glycero-3-phosphate
SynonymsPA(28:2(OH)); PA(10:0/18:2(OH))
Exact Mass
604.3740 (neutral)    Calculate m/z:
FormulaC31H57O9P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)-
InChIKeyODRJDCCCTFVSNG-KYSRFFRJSA-N
InChIInChI=1S/C31H57O9P/c1-3-5-7-9-11-13-14-18-22-28(32)23-19-16-17-21-25-31(34)40-29
(27-39-41(35,36)37)26-38-30(33)24-20-15-12-10-8-6-4-2/h11,13,18,22,28-29,32H,3-1
0,12,14-17,19-21,23-27H2,1-2H3,(H2,35,36,37)/b13-11-,22-18-/t28-,29-/m1/s1
SMILES[C@](COP(=O)(O)O)([H])(OC(CCCCCC[C@H](O)/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)