LBF12202HO01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=DFA8095 | |LipidBank=DFA8095 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8095 |
| LipidMaps | LMFA01050152 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF12202HO01.mol |
| |
| Structural Information | |
| Systematic Name | Methyl 4- [ 2- (2-Formylvinyl) -3-Hydroxy-5-Oxocyclopentanyl ] Butanoate |
| Common Name | |
| Symbol | |
| Formula | C13H18O5 |
| Exact Mass | 254.11542368599999 |
| Average Mass | 254.27902 |
| SMILES | O=CC=CC(C(O)1)C(CCCC(=O)OC)C(=O)C1 |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(Me-ester; after reduction WITH NaBH4 and TMS-derivatization)<<8107>>: m/e=459[M-CH3]; 443[M-OCH3]; 384[M-HOTMS]; 373[M-(CH2)3COOCH3]; 358[459-(CH2)3COOCH3]; 294[M-2xHOTMS]; 255[M-SMTOC3H5OTMS]; 243[SMTOC5H5OTMS]; 191[SMTOCHOTMS]; 167[C6H6OTMS] |
| UV Spectra | |
| IR Spectra | OH group: 3500cm-1; five-membered ring ketone: 1740cm-1; ester corbonyl: 1730cm-1; conjugated aldehyde: 1690cm-1; trans unsaturation: 980cm-1 <<8107>> |
| NMR Spectra | |
| Chromatograms | |
