citric acid   Click here for help

GtoPdb Ligand ID: 2478

Synonyms: citrate
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 132.13
Molecular weight 192.03
XLogP -2.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(CC(=O)O)(CC(=O)O)O
Isomeric SMILES OC(=O)C(CC(=O)O)(CC(=O)O)O
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)
InChI Key KRKNYBCHXYNGOX-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-hydroxypropane-1,2,3-tricarboxylic acid
Synonyms Click here for help
citrate
Database Links Click here for help
BindingDB Ligand 14672
CAS Registry No. 77-92-9
ChEBI CHEBI:30769
ChEMBL Ligand CHEMBL1261
DrugBank Ligand DB04272
DrugCentral Ligand 666
GtoPdb PubChem SID 135651460
PubChem CID 311
RCSB PDB Ligand CIT
Search Google for chemical match using the InChIKey KRKNYBCHXYNGOX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KRKNYBCHXYNGOX
Search UniChem for chemical match using the InChIKey KRKNYBCHXYNGOX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KRKNYBCHXYNGOX
Wikipedia Citric_acid

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Tocris
Citric acid
Cat. No. 3160