| SpectraBase Spectrum ID |
1kRsT1zmNXg |
| Name |
Homovanillic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
306-08-1 |
| Comments |
100 mM homovanillic acid - vendor: ?; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz
(Data collected by Madison Metabolomics Consortium) |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C9H10O4 |
| IUPAC Name |
2-(4-hydroxy-3-methoxy-phenyl)ethanoic acid; 2-(4-hydroxy-3-methoxy-phenyl)acetic acid |
| InChI |
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) |
| InChIKey |
QRMZSPFSDQBLIX-UHFFFAOYSA-N |
| KEGG Compound ID |
C05582 |
| KEGG Pathways |
PATH: map00350 Tyrosine metabolism |
| PubChem Compound ID |
1738 |
| SMILES |
COC1=C(C=CC(=C1)CC(=O)O)O |
| Source File Reference |
bmse000132 |
