| SpectraBase Spectrum ID |
LbA1PVJxGHk |
| Name |
Citrate |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
12262-73-6
245654-34-6
43136-35-2
77-92-9 |
| ChEBI ID |
30769 |
| Comments |
100 mM Sodium citrate tribasic Dihydrate - vendor: Sigma c7254; 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 |
2-hydroxypropane-1,2,3-tricarboxylic acid; citric acid |
| InChI |
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey |
KRKNYBCHXYNGOX-UHFFFAOYSA-N |
| KEGG Compound ID |
C00158 |
| KEGG Pathways |
PATH: map00020 Citrate cycle (TCA cycle)
PATH: map00251 Glutamate metabolism
PATH: map00252 Alanine and aspartate metabolism
PATH: map00630 Glyoxylate and dicarboxylate metabolism
PATH: map00720 Reductive carboxylate cycle (CO2 fixation) |
| PubChem Compound ID |
311 |
| SMILES |
C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
| Source File Reference |
bmse000076 |
