α-oxoadipic acid   Click here for help

GtoPdb Ligand ID: 4657

Synonyms: α-ketoadipic acid | 2-ketoadipate | 2-oxoadipate
PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 91.67
Molecular weight 160.04
XLogP -0.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCC(=O)C(=O)O
Isomeric SMILES OC(=O)CCCC(=O)C(=O)O
InChI InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
InChI Key FGSBNBBHOZHUBO-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-oxohexanedioic acid
Synonyms Click here for help
α-ketoadipic acid | 2-ketoadipate | 2-oxoadipate
Database Links Click here for help
CAS Registry No. 3184-35-8 (source: Scifinder)
ChEBI CHEBI:15753
GtoPdb PubChem SID 178101373
PubChem CID 71
RCSB PDB Ligand OOG
Search Google for chemical match using the InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FGSBNBBHOZHUBO
Wikipedia Alpha-Ketoadipic acid