LBF18302HP03

Upper classes

IDs and Links
LipidBank	DFA8066
LipidMaps	LMFA01040050
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF18302HP03.mol

Structural Information
Systematic Name	Methyl-9,15-Dihydroperoxy-10,12,16-Octadecatrienoate
Common Name
Symbol
Formula	C19H32O6
Exact Mass	356.219888756
Average Mass	356.45378
SMILES	CC=CC(OO)CC=CC=CC(OO)CCCCCCCC(=O)OC
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index
Solubility
Spectral Information
Mass Spectra	GC-EI-MS(after reduction and TMS-derivatization)<<8084>>: m/e=157[(CH2)7COOCH3] 143[SMTO=CHCH=CHCH3]
UV Spectra	Conjugated diene: lmax=237nm<<8084>>
IR Spectra	OOH group: 3700-3140cm-1[bonded], 3520-3510cm-1[free]; conjugated trans, cis diene: 985-979cm-1, 953-935cm-1; isolated trans unsaturation: 968-960cm-1<<8084>>
NMR Spectra	1H-NMR<<8084>>: C2: 2.31ppm; C8, 14: 1.75-1.85ppm; C9, 15: 4.40ppm; C10, 11, 12, 13, 16, 17: 5.25-6.90ppm; C18: 1.8ppm; OOH: 7.83-7.88ppm<<8084>>
Chromatograms