| SpectraBase Spectrum ID |
82ZzpdKHPK7 |
| Name |
D-(+)-threo-Isocitric acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
6061-97-8 |
| ChEBI ID |
15562 |
| Comments |
100 mM d-(+)-threo-isocitric acid monopotassium - vendor: Fluka 58790; 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 |
C6H8O7 |
| IUPAC Name |
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid |
| InChI |
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1 |
| InChIKey |
ODBLHEXUDAPZAU-VVJJHMBFSA-N |
| KEGG Compound ID |
C00451 |
| PubChem Compound ID |
439238 |
| SMILES |
C(C(C(C(=O)O)O)C(=O)O)C(=O)O |
| Source File Reference |
bmse000025 |
