Basic information
- CAS
138-59-0- Standard SMILES
O=C(O)C1=CC(O)C(O)C(O)C1- InChIKey
JXOHGGNKMLTUBP-UHFFFAOYSA-N- Molecular formula
- C7H10O5
- Average molar mass
- 174.15 g/mol
- Monoisotopic mass
- 174.05282342
Overview
3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is a cyclohexenecarboxylic acid, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.
Names & identifiers
- Preferred name
- 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
- IUPAC
- 3,4,5-trihydroxycyclohexene-1-carboxylic acid
- English name
- 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
- Molecular formula
- C7H10O5
- Molecular weight
- 174.15
Names & synonyms
3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid2306-23-23,4,5-trihydroxycyclohexene-1-carboxylic acidCHEBI:132329RefChem:909173,4,5-Trihydroxycyclohex-1-enecarboxylic acidSkikimic acidShikimic acid methyl esther1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, [3R-(3.alpha.,4.alpha.,5.beta.)]-1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-NSC59257
Show more names
D-Shikimic acidSCHEMBL43376MLS006011822(3R,4S,5R)-(-)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acidDTXSID80859270JXOHGGNKMLTUBP-UHFFFAOYSA-NHMS3656I09WLN: L6UTJ AVQ CQ DQ EQ
Database identifiers
- CAS
138-59-0、2306-23-2- PubChem CID
- 1094
- DTXSID
DTXSID80859270- ChEBI
CHEBI:132329
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 400.5 · 400.5±45.0 °C(Predicted)
- Density
- 1.725 · 1.725±0.06 g/cm3(Predicted)
- pka
- 4.48 · 4.48±0.70(Predicted)
Chemistry & industry
Suppliers1 total
Syntechem Co.,Ltd[email protected]
Additional notes
DefinitionChEBI: 3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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