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	LMGP20019ABM
Common Name	PC(10:0/4:0(4OH,4Ke))
Systematic Name	1-decanoyl-2-succinyl-sn-glycero-3-phosphocholine
Synonyms	PC(14:0(OH,Ke)); PC(10:0/4:0(OH,Ke))
Exact Mass	511.2546 (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	C22H42NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	DFEZKCFSTCTPCI-LJQANCHMSA-N
InChI	InChI=1S/C22H42NO10P/c1-5-6-7-8-9-10-11-12-21(26)30-17-19(33-22(27)14-13-20(24)2 5)18-32-34(28,29)31-16-15-23(2,3)4/h19H,5-18H2,1-4H3,(H-,24,25,28,29)/t19-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)