Liquiritin
From Metabolomics.JP
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(New page: {{Hierarchy|{{PAGENAME}}}} {{Metabolite |SysName=4H-1-Benzopyran-4-one, 2-[4-(.beta.-D-glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-, (2S)- |Common Name=4H-1-Benzopyran-4-one, 2-[4-(.b...) |
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{{Metabolite | {{Metabolite | ||
| − | |SysName= | + | |SysName=(2S)-2-[4-(beta-D-Glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one |
| − | + | |Common Name=&&Liquiritin&&(S)-2-[4-(beta-D-Glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one&&Liquiritin&& 4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside)&&4',7-Dihydroxyflavanone 4'-(beta-D-glucoside)&&7-Hydroxyflavanone 4'-O-glucoside&&Likviritin&&Liquiritoside&& | |
|CAS=551-15-5 | |CAS=551-15-5 | ||
|KNApSAcK= | |KNApSAcK= | ||
}} | }} | ||
| + | [[Glycyrrhizae Radix LC-MS]] | ||
| + | |||
==Mass Spectral Data== | ==Mass Spectral Data== | ||
| + | Liquiritin fragmentation | ||
| + | {| | ||
| + | | ''m/z'' 417 [M-H]<sup>-</sup> || {{Overrightarrow|-glucose}} | ||
| + | | ''m/z'' 255 | ||
| + | | | ||
| + | {| | ||
| + | | {{Overrightarrow|retro Diels-Alder}} || ''m/z'' 135 (<sup>1,3</sup>A<sup>-</sup>) | ||
| + | | {{Overrightarrow|-CO2}} || ''m/z'' 91 | ||
| + | |- | ||
| + | | {{Overrightarrow|retro Diels-Alder}} || ''m/z'' 119 (<sup>1,3</sup>B<sup>-</sup>) | ||
| + | |- | ||
| + | | {{Overrightarrow|retrocyclization}} || ''m/z'' 167 | ||
| + | |} | ||
| + | |} | ||
| + | |||
| + | Neoliquiritin fragmentation | ||
| + | {| | ||
| + | | ''m/z'' 417 [M-H]<sup>-</sup> || {{Overrightarrow|-glucose}} | ||
| + | | ''m/z'' 255 || → the same as liquiritin | ||
| + | |- | ||
| + | | || {{Overrightarrow|retro Diels-Alder}} || ''m/z'' 297 (<sup>1,3</sup>A<sup>-</sup>) | ||
| + | | | ||
| + | {| | ||
| + | | {{Overrightarrow|-CO}} || ''m/z'' 269 | ||
| + | |- | ||
| + | | {{Overrightarrow|-CO2}} || ''m/z'' 253 | ||
| + | |} | ||
| + | |} | ||
Latest revision as of 17:14, 7 January 2011
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | [1] |
| LipidMaps | [2] |
| CAS | 551-15-5 |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | Liquiritin.mol |
| Liquiritin | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (2S)-2-[4-(beta-D-Glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one |
| Common Name |
|
| Symbol | |
| Formula | C21H22O9 |
| Exact Mass | 418.126382302 |
| Average Mass | 418.39398 |
| SMILES | OCC(O1)C(O)C(O)C(O)C(Oc(c4)ccc(c4)C(C2)Oc(c3)c(ccc |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | |
| IR Spectra | |
| NMR Spectra | |
| Chromatograms | |
[edit] Mass Spectral Data
Liquiritin fragmentation
| m/z 417 [M-H]- |  -glucose |
m/z 255 |
|
Neoliquiritin fragmentation
| m/z 417 [M-H]- | -glucose |
m/z 255 | → the same as liquiritin | ||||
| retro Diels-Alder |
m/z 297 (1,3A-) |
|
