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Citric acid
SpectraBase Compound ID lgXutBXIrF
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
Mol Weight 192.12 g/mol
Molecular Formula C6H8O7
Exact Mass 192.027003 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 6dbJVpRGRGy
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