In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20019AA0
Common NamePC(10:0/20:4(5Z,7E,11Z,14Z)(9OH[S]))
Systematic Name1-decanoyl-2-(9S-HETE)-sn-glycero-3-phosphocholine
SynonymsPC(30:4(OH)); PC(10:0/20:4(OH))
Exact Mass
713.4632 (neutral)    Calculate m/z:
FormulaC38H68NO9P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)-
InChIKeyANTDAKRSMYWDSD-AXJTUASNSA-N
InChIInChI=1S/C38H68NO9P/c1-6-8-10-12-14-15-17-19-23-27-35(40)28-24-20-18-22-26-30-38
(42)48-36(34-47-49(43,44)46-32-31-39(3,4)5)33-45-37(41)29-25-21-16-13-11-9-7-2/h
14-15,18-20,23-24,28,35-36,40H,6-13,16-17,21-22,25-27,29-34H2,1-5H3/b15-14-,20-1
8-,23-19-,28-24+/t35-,36+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCCC
)=O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)