| SpectraBase Spectrum ID |
CP5hnzp8IBr |
| Name |
Homogentisic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
451-13-8 |
| ChEBI ID |
5755 |
| Comments |
100 mM homogentisic 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 |
C8H8O4 |
| IUPAC Name |
2-(2,5-dihydroxyphenyl)ethanoic acid; 2-(2,5-dihydroxyphenyl)acetic acid |
| InChI |
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) |
| InChIKey |
IGMNYECMUMZDDF-UHFFFAOYSA-N |
| KEGG Compound ID |
C00544 |
| KEGG Pathways |
PATH: map00350 Tyrosine metabolism
PATH: map00643 Styrene degradation |
| PubChem Compound ID |
780 |
| SMILES |
C1=CC(=C(C=C1O)CC(=O)O)O |
| Source File Reference |
bmse000200 |
