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	LMGP20019AFE
Common Name	PC(12:0/4:0(4OH,4Ke))
Systematic Name	1-dodecanoyl-2-succinyl-sn-glycero-3-phosphocholine
Synonyms	PC(16:0(OH,Ke)); PC(12:0/4:0(OH,Ke))
Exact Mass	539.2859 (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	C24H46NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	KJRUGIJGBMZUQW-OAQYLSRUSA-N
InChI	InChI=1S/C24H46NO10P/c1-5-6-7-8-9-10-11-12-13-14-23(28)32-19-21(35-24(29)16-15-2 2(26)27)20-34-36(30,31)33-18-17-25(2,3)4/h21H,5-20H2,1-4H3,(H-,26,27,30,31)/t21- /m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(=O)O)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)