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	LMGP20019ABP
Common Name	PC(10:0/5:0(5Ke))
Systematic Name	1-decanoyl-2-(5-oxo-valeroyl)-sn-glycero-3-phosphocholine
Synonyms	PC(15:0(Ke)); PC(10:0/5:0(Ke))
Exact Mass	509.2754 (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	C23H44NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	BYYMDWABIUYUHA-OAQYLSRUSA-N
InChI	InChI=1S/C23H44NO9P/c1-5-6-7-8-9-10-11-14-22(26)30-19-21(33-23(27)15-12-13-17-25 )20-32-34(28,29)31-18-16-24(2,3)4/h17,21H,5-16,18-20H2,1-4H3/t21-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)