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	LMGP20019ABQ
Common Name	PC(10:0/5:0(5OH,5Ke))
Systematic Name	1-decanoyl-2-glutaroyl-sn-glycero-3-phosphocholine
Synonyms	PC(15:0(OH,Ke)); PC(10:0/5:0(OH,Ke))
Exact Mass	525.2703 (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	C23H44NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	WPDGAGQZTZNCLT-HXUWFJFHSA-N
InChI	InChI=1S/C23H44NO10P/c1-5-6-7-8-9-10-11-14-22(27)31-18-20(34-23(28)15-12-13-21(2 5)26)19-33-35(29,30)32-17-16-24(2,3)4/h20H,5-19H2,1-4H3,(H-,25,26,29,30)/t20-/m1 /s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)