2-Hydroxy-6-ketononatrienedioate
Basic information
- Standard SMILES
O=C(O)C=CC(=O)C=CC=C(O)C(=O)O- InChIKey
WCJYZUFKKTYNLB-UHFFFAOYSA-N- Molecular formula
- C9H8O6
- Average molar mass
- 212.16 g/mol
- Monoisotopic mass
- 212.03208797
Overview
2-Hydroxy-6-ketononatrienedioate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- 2-Hydroxy-6-ketononatrienedioate
- IUPAC
- 2-hydroxy-6-oxonona-2,4,7-trienedioic acid
Names & synonyms
DTXSID1013435792-Hydroxy-6-ketononatrienedioateRefChem:935483DTXCID401772393SCHEMBL940895Q27114128
Database identifiers
- PubChem CID
- 443897
- DTXSID
DTXSID101343579
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 361
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Related reactions
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Compound notes
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