| SpectraBase Spectrum ID |
IG4M4KK0Fpc |
| Name |
Phthalic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
72845-50-2; 88-99-3 |
| ChEBI ID |
29069 |
| Comments |
100 mM Phthalic 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 H6 O4 |
| IUPAC Name |
phthalic acid |
| InChI |
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) |
| InChIKey |
XNGIFLGASWRNHJ-UHFFFAOYSA-N |
| KEGG Compound ID |
C01606 |
| KEGG Pathways |
PATH: ko00623 2,4-Dichlorobenzoate degradation
PATH: ko00626 Naphthalene and anthracene degradation
PATH: ko00628 Fluorene degradation |
| PubChem Compound ID |
1017 |
| SMILES |
C1=CC=C(C(=C1)C(=O)O)C(=O)O |
| Source File Reference |
bmse000391 |
