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	LMGP20019ABR
Common Name	PC(10:0/6:1(4E)(3Ke,6OH,6Ke))
Systematic Name	1-decanoyl-2-(3,6-dioxo-4E-hexenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(16:1(OH,Ke2)); PC(10:0/6:1(OH,Ke2))
Exact Mass	551.2496 (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	C24H42NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	PCPFTQVFSFFXDZ-QZMUEMGWSA-N
InChI	InChI=1S/C24H42NO11P/c1-5-6-7-8-9-10-11-12-23(29)33-18-21(36-24(30)17-20(26)13-1 4-22(27)28)19-35-37(31,32)34-16-15-25(2,3)4/h13-14,21H,5-12,15-19H2,1-4H3,(H-,27 ,28,31,32)/b14-13+/t21-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)