glucuronic acid   Click here for help

GtoPdb Ligand ID: 4723

Synonyms: glucuronate
PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 5
Topological polar surface area 135.29
Molecular weight 194.04
XLogP -3.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=CC(C(C(C(C(=O)O)O)O)O)O
Isomeric SMILES O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1
InChI Key IAJILQKETJEXLJ-QTBDOELSSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synonyms Click here for help
glucuronate
Database Links Click here for help
CAS Registry No. 6556-12-3 (source: Scifinder)
ChEBI CHEBI:47953
GtoPdb PubChem SID 178101434
PubChem CID 65041
RCSB PDB Ligand REL
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Wikipedia Glucuronic_acid