In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP20069AIE
Common Name	PG(14:0/2:0)
Systematic Name	1-tetradecanoyl-2-acetyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(16:0); PG(14:0/2:0)
Exact Mass	498.2594 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C22H43O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	NKJQXZBYAQAWAR-LEWJYISDSA-N
InChI	InChI=1S/C22H43O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(26)29-17-21(32-19(2)24)18 -31-33(27,28)30-16-20(25)15-23/h20-21,23,25H,3-18H2,1-2H3,(H,27,28)/t20-,21+/m0/ s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(C)=O)COC(CCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)