In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20019AAT
Common NamePC(10:0/18:2(9Z,15Z)(12OH[S]))
Systematic Name1-decanoyl-2-(12S-HODE)-sn-glycero-3-phosphocholine
SynonymsPC(28:2(OH)); PC(10:0/18:2(OH))
Exact Mass
689.4632 (neutral)    Calculate m/z:
FormulaC36H68NO9P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)-
InChIKeyVSEQKPMFDUKIME-KEFBQZMKSA-N
InChIInChI=1S/C36H68NO9P/c1-6-8-10-12-15-19-23-27-35(39)43-31-34(32-45-47(41,42)44-30
-29-37(3,4)5)46-36(40)28-24-20-17-14-13-16-18-22-26-33(38)25-21-11-9-7-2/h9,11,1
8,22,33-34,38H,6-8,10,12-17,19-21,23-32H2,1-5H3/b11-9-,22-18-/t33-,34+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C[C@@H](O)CC/C=C\CC)=O)COC
(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)