LBF18203HP01

Upper classes

IDs and Links
LipidBank	DFA8056
LipidMaps	LMFA01040040
CAS
KEGG	{{{KEGG}}}
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	LBF18203HP01.mol

Structural Information
Systematic Name	Methyl-10,12-Epidioxy-9-Hydroperoxy-13,15-Octadecadienoate
Common Name
Symbol
Formula	C19H32O6
Exact Mass	356.219888756
Average Mass	356.45378
SMILES	C(O1)(CC(C=CC=CCC)O1)C(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(PH3P) and TMS)<<8081>>: m/e=397[M-CH3]; 259[SMTO=CH(CH2)7COOCH3]; GC-EI-MS(after reduction with NaBH4 or KI andTMS)<<8077>>: m/e=259[SMTO=CH(CH2)7COOCH3]; 183[SMTO=CH-CH=CH-CH=CH-CH2CH3]
UV Spectra	Conjugated diene: lmax=231-236nm <<8078/8081/8083/8084>>
IR Spectra	OOH group: 3520 cm-1[free], 3700-3100cm-1[bonded]; olefinic protons: 3020-3000cm-1; CONJUGATE TRANS, CIS DIENES: 990-980cm-1, 955-947cm-1<<8079/8081/8083/8084/8085>>
NMR Spectra	1H-NMR<<8081/8084/8083>>: C9: 3.92-4.21; C10: 4.45-4.47; C11: 2.19-2.47, 2.81-2.87; C12: 4.77-4.80; C13: 5.57-5.62; C14: 6.65-6.68; C15: 5.96-6.65; C16: 5.50-5.55; OOH: 9.05-9.56ppm; J13-14=15Hz[C13-14 : trans]; J15-16=10Hz[C15-16: cis]13C-NMR<<8081/8084>>: C9: 86.0; C10, 12: 83.8, 83.0
Chromatograms