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	LMGP20029AAI
Common Name	PE(10:0/13:2(9E,11E)(8OH,13Ke))
Systematic Name	1-decanoyl-2-(8-hydroxy-13-oxo-9E,11E-tridecadienoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(23:2(OH,Ke)); PE(10:0/13:2(OH,Ke))
Exact Mass	591.3172 (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	C28H50NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	SMHOZEXZGRJNBF-SHPDSTHGSA-N
InChI	InChI=1S/C28H50NO10P/c1-2-3-4-5-6-7-13-18-27(32)36-23-26(24-38-40(34,35)37-22-20 -29)39-28(33)19-14-9-8-11-16-25(31)17-12-10-15-21-30/h10,12,15,17,21,25-26,31H,2 -9,11,13-14,16,18-20,22-24,29H2,1H3,(H,34,35)/b15-10+,17-12+/t25?,26-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC(O)/C=C/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)