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	LMGP20029ABR
Common Name	PE(10:0/6:1(4E)(3Ke,6OH,6Ke))
Systematic Name	1-decanoyl-2-(3,6-dioxo-4E-hexenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(16:1(OH,Ke2)); PE(10:0/6:1(OH,Ke2))
Exact Mass	509.2026 (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	C21H36NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	SOTWPSYUDPGYQE-DOJUMQAQSA-N
InChI	InChI=1S/C21H36NO11P/c1-2-3-4-5-6-7-8-9-20(26)30-15-18(16-32-34(28,29)31-13-12-2 2)33-21(27)14-17(23)10-11-19(24)25/h10-11,18H,2-9,12-16,22H2,1H3,(H,24,25)(H,28, 29)/b11-10+/t18-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)