LBF18304HP01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8053 | |LipidBank=DFA8053 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8053 |
| LipidMaps | LMFA01040016 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18304HP01.mol |
| |
| Structural Information | |
| Systematic Name | 16-Hydroperoxy-9,12,14-Octadecatrienoic Acid/16-Hydroperoxy-9,12,14-Octadecatrienoate |
| Common Name | |
| Symbol | |
| Formula | C18H30O4 |
| Exact Mass | 310.21440944799997 |
| Average Mass | 310.4284 |
| SMILES | CCC(OO)C=CC=CCC=CCCCCCCCC(O)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | EI-MS(Me-ester; after reduction and hydrogenation)<<8020/8077>>: m/e=285[O=CH(CH2)14C(=OH)OCH3]; 256[CH2(CH2)13C(=OH)OCH3]; 253[O=CH(CH2)14C=O], GC-EI-MS(Me-ester; after reduction,tms)<<8077>>: m/e=380[M]; 365[M-CH3]; 351[SMTO=CH-CH=CH-CH=CH-CH2-CH=CH-(CH2)7-COOCH3] |
| UV Spectra | (Me-ester; after reduction; in etoh)<<8076>>, cis, cis, trans isomer: lmax=236nm, cis, trans, trans isomer: lmax=232nm |
| IR Spectra | (Me-ester; after reduction)<<8076/8077>>, cis, cis, trans isomer: 989-983 and 951-945cm-1; cis, trans, trans isomer: 991-983cm-1, (Me-ester)<<8078>>, OOH group: 3400cm-1 |
| NMR Spectra | |
| Chromatograms | |
