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	LMGP20019AB3
Common Name	PC(10:0/9:0(9Ke))
Systematic Name	1-decanoyl-2-(9-oxo-nonanoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(19:0(Ke)); PC(10:0/9:0(Ke))
Exact Mass	565.3380 (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	C27H52NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	NUBRRNIJIDLTSU-RUZDIDTESA-N
InChI	InChI=1S/C27H52NO9P/c1-5-6-7-8-9-12-15-18-26(30)34-23-25(24-36-38(32,33)35-22-20 -28(2,3)4)37-27(31)19-16-13-10-11-14-17-21-29/h21,25H,5-20,22-24H2,1-4H3/t25-/m1 /s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)