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	LMGP20029ABT
Common Name	PE(10:0/7:1(5E)(4Ke,7Ke))
Systematic Name	1-decanoyl-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(17:1(Ke2)); PE(10:0/7:1(Ke2))
Exact Mass	507.2233 (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	C22H38NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	CUPZITAIGLYQGI-SQUSKLHYSA-N
InChI	InChI=1S/C22H38NO10P/c1-2-3-4-5-6-7-8-11-21(26)30-17-20(18-32-34(28,29)31-16-14- 23)33-22(27)13-12-19(25)10-9-15-24/h9-10,15,20H,2-8,11-14,16-18,23H2,1H3,(H,28,2 9)/b10-9+/t20-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC(=O)/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)