| SpectraBase Spectrum ID |
EWYdX9FRmMC |
| Name |
Shikimic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
138-59-0 |
| ChEBI ID |
16119 |
| Comments |
100 mM Shikimic_acid - vendor: Sigma s5375; 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 |
C7H10O5 |
| IUPAC Name |
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid |
| InChI |
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 |
| InChIKey |
JXOHGGNKMLTUBP-HSUXUTPPSA-N |
| KEGG Compound ID |
C00493 |
| KEGG Pathways |
PATH: map00400 Phenylalanine, tyrosine and tryptophan biosynthesis |
| PubChem Compound ID |
8742 |
| SMILES |
C1C(C(C(C=C1C(=O)O)O)O)O |
| Source File Reference |
bmse000114 |
