| SpectraBase Spectrum ID |
BGWZSC4784b |
| Name |
Arbutin |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
497-76-7 |
| ChEBI ID |
18305 |
| Comments |
100 mM arbutin - Sigma-Aldrich; Solvent D2O; Buffer sodium phosphate; Cytocide sodium azide; Reference DSS; pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C12 H16 O7 |
| IUPAC Name |
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol; (2S,3R,4S,5S,6R)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol |
| InChI |
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 |
| InChIKey |
BJRNKVDFDLYUGJ-RMPHRYRLSA-N |
| KEGG Compound ID |
C06186 |
| KEGG Pathways |
PATH: ko00010 Glycolysis / Gluconeogenesis
PATH: ko02060 Phosphotransferase system (PTS) |
| PubChem Compound ID |
440936 |
| SMILES |
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O |
| Source File Reference |
bmse000365 |
