| SpectraBase Spectrum ID |
CXNcr9RTuiY |
| Name |
3,4-Dihydroxyphenylacetic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
102-32-9 |
| ChEBI ID |
41941 |
| Comments |
100 mM 3,4-Dihydroxyphenylacetic acid - 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 |
C8 H8 O4 |
| IUPAC Name |
2-(3,4-dihydroxyphenyl)acetic acid; 2-(3,4-dihydroxyphenyl)ethanoic acid |
| InChI |
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) |
| InChIKey |
CFFZDZCDUFSOFZ-UHFFFAOYSA-N |
| KEGG Compound ID |
C01161 |
| KEGG Pathways |
PATH: ko00350 Tyrosine metabolism |
| PubChem Compound ID |
547 |
| SMILES |
C1=CC(=C(C=C1CC(=O)O)O)O |
| Source File Reference |
bmse000329 |
