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	LMGP20079AB3
Common Name	PA(10:0/9:0(9Ke))
Systematic Name	1-decanoyl-2-(9-oxo-nonanoyl)-sn-glycero-3-phosphate
Synonyms	PA(19:0(Ke)); PA(10:0/9:0(Ke))
Exact Mass	480.2488 (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	C22H41O9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	KEVMILFLIYTUKB-HXUWFJFHSA-N
InChI	InChI=1S/C22H41O9P/c1-2-3-4-5-6-9-12-15-21(24)29-18-20(19-30-32(26,27)28)31-22(2 5)16-13-10-7-8-11-14-17-23/h17,20H,2-16,18-19H2,1H3,(H2,26,27,28)/t20-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCC=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)