| SpectraBase Spectrum ID |
9FdAiqB03S2 |
| Name |
Prephenic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
126-49-8 |
| ChEBI ID |
29934 |
| Comments |
saturated N/A prephenic acid - vendor: Sigma p2384; 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 |
C10H10O6 |
| IUPAC Name |
1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid |
| InChI |
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16) |
| InChIKey |
FPWMCUPFBRFMLH-UHFFFAOYSA-N |
| KEGG Compound ID |
C00254 |
| KEGG Pathways |
PATH: map00400 Phenylalanine, tyrosine and tryptophan biosynthesis
PATH: map00401 Novobiocin biosynthesis |
| PubChem Compound ID |
1028 |
| SMILES |
C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O |
| Source File Reference |
bmse000108 |
