| SpectraBase Spectrum ID |
AnrwlWZCrxq |
| Name |
Phenylacetic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
103-82-2
114-70-5
13005-36-2
52009-49-1
7188-16-1 |
| ChEBI ID |
30745 |
| Comments |
100 mM phenylacetic acid - vendor: Aldrich p1,622-1; 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 |
C8H8O2 |
| IUPAC Name |
2-phenylethanoic acid; 2-phenylacetic acid |
| InChI |
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) |
| InChIKey |
WLJVXDMOQOGPHL-UHFFFAOYSA-N |
| KEGG Compound ID |
C07086 |
| KEGG Pathways |
PATH: map00360 Phenylalanine metabolism
PATH: map00643 Styrene degradation |
| PubChem Compound ID |
999 |
| SMILES |
C1=CC=C(C=C1)CC(=O)O |
| Source File Reference |
bmse000220 |
