In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20019AAD
Common NamePC(10:0/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name1-decanoyl-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphocholine
SynonymsPC(22:1(OH,Ke2)); PC(10:0/12:1(OH,Ke2))
Exact Mass
635.3435 (neutral)    Calculate m/z:
FormulaC30H54NO11P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)-
InChIKeyVVTMYXHLZCUGNT-DBVVVMIYSA-N
InChIInChI=1S/C30H54NO11P/c1-5-6-7-8-9-12-15-18-29(35)39-24-27(25-41-43(37,38)40-23-2
2-31(2,3)4)42-30(36)19-16-13-10-11-14-17-26(32)20-21-28(33)34/h20-21,27H,5-19,22
-25H2,1-4H3,(H-,33,34,37,38)/b21-20+/t27-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC(=O)/C=C/C(=O)O)=O)COC(CCCCCCC
CC)=O
MS Spectra-     
StatusActive (generated by computational methods)