| SpectraBase Spectrum ID |
LmYqDAlW4JA |
| Name |
Benzoic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
8013-63-6
65-85-0 |
| ChEBI ID |
30746 |
| Comments |
100 mM Benzoate - Sigma B-3250; 100 % D2O 50 mM sodium phosphate 500 uM sodium azide 500 uM 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 - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley. |
| Formula |
C7 H6 O2 |
| IUPAC Name |
Benzoic acid |
| InChI |
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| InChIKey |
WPYMKLBDIGXBTP-UHFFFAOYSA-N |
| KEGG Compound ID |
C00180 |
| KEGG Pathways |
PATH: map00360 Phenylalanine metabolism
PATH: map00362 Benzoate degradation via hydroxylation
PATH: map00621 Biphenyl degradation
PATH: map00622 Toluene and xylene degradation
PATH: map00632 Benzoate degradation via CoA ligation
PATH: map00960 Alkaloid biosynthesis II |
| PubChem Compound ID |
243 |
| SMILES |
C1=CC=C(C=C1)C(=O)O |
| Source File Reference |
bmse000300 |
