LBF18206HP01
From Metabolomics.JP
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8001 |
| LipidMaps | LMFA01040004 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18206HP01.mol |
| |
| Structural Information | |
| Systematic Name | 9-Hydroperoxy-10,12-Octadecadienoic Acid/9-Hydroperoxy-10,12-Octadecadienoate |
| Common Name | |
| Symbol | |
| Formula | C18H32O4 |
| Exact Mass | 312.23005951199997 |
| Average Mass | 312.44428 |
| SMILES | CCCCCC=CC=CC(OO)CCCCCCCC(O)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC/EI-MS(after methanolysis, reduction and trimethylsilylation) <<8012/8018/8013/8019/8014>>: m/e= 382[M], 292[M-HOTMS], 311[M-(CH2)4CH3], 225[M-(CH2)7COOCH3] standard peak/ GC-EI-MS(after methylation, reduction and hydrogenation) <<8020/8015/8016>>: m/e= 187[CH(OH)(CH2)7COOCH3], 158[(CH2)7COOCH3+H], 155[C(OH)-(CH)7CO] |
| UV Spectra | Trans, cis isomer: l max=236nm, e =25900, trans, trans isomer: l max=233nm, e=28600 <<8001/8002/8003/8004/8005/8011>> |
| IR Spectra | Methyl ester: <<8001/8005/8006/8007/8008/8009/8010/8011>>: trans, cis isomer: 986 and 949cm-1, trans, trans isomer: 989cm-1, OOH group: 3550cm-1 |
| NMR Spectra | 1H-NMR<<8001/8012>>, 1H-NMR( after methanolyzation and reduction)<<8005/8017>>: trans,cis isomer: C10-13 (5.42-6.48ppm), C14 (2.10-2.18ppm), C9(4.15ppm), J10-11= 15.4Hz(trans), J12-13= 10.8Hz (cis), trans, trans isomer: olefinic protons (5.41ppm), C14 (2.07ppm), C9 (4.20ppm) |
| Chromatograms | |
