| SpectraBase Spectrum ID |
AY9cPrKPkit |
| Name |
4-Hydroxybenzoic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
114-63-6
16782-08-4
99-96-7 |
| ChEBI ID |
30763 |
| Comments |
100 mM 4-hydroxy-benzoic acid - vendor: Sigma 240141; 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 |
C7H6O3 |
| IUPAC Name |
4-hydroxybenzoic acid |
| InChI |
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) |
| InChIKey |
FJKROLUGYXJWQN-UHFFFAOYSA-N |
| KEGG Compound ID |
C00156 |
| KEGG Pathways |
PATH: map00130 Ubiquinone biosynthesis
PATH: map00360 Phenylalanine metabolism
PATH: map00362 Benzoate degradation via hydroxylation
PATH: map00363 Bisphenol A degradation
PATH: map00622 Toluene and xylene degradation
PATH: map00623 2,4-Dichlorobenzoate degradation
PATH: map00632 Benzoate degradation via CoA ligation
PATH: map07110 Benzoic acid family |
| PubChem Compound ID |
135 |
| SMILES |
C1=CC(=CC=C1C(=O)O)O |
| Source File Reference |
bmse000092 |
