Basic information
- CAS
22642-82-6- Standard SMILES
C=C(O[C@H]1C=CC=C(C(=O)O)[C@@H]1O)C(=O)O- InChIKey
NTGWPRCCOQCMGE-YUMQZZPRSA-N- Molecular formula
- C10H10O6
- Average molar mass
- 226.18 g/mol
- Monoisotopic mass
- 226.04773803
Overview
Isochorismic acid is a 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It is a conjugate acid of an isochorismate(2-).
Names & identifiers
- Preferred name
- (5S,6S)-5-((1-Carboxyethenyl)oxy)-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid
- IUPAC
- (5S,6S)-5-(1-carboxyethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
Names & synonyms
Isochorismic acidIso-chorismic acid22642-82-65-((1-Carboxyethenyl)oxy)-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acidCHEBI:17582(5S,6S)-5-(1-carboxyethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid1,3-Cyclohexadiene-1-carboxylic acid, 5-((1-carboxyethenyl)oxy)-6-hydroxy-, trans-1,3-Cyclohexadiene-1-carboxylic acid, 5-[(1-carboxyethenyl)oxy]-6-hydroxy-, trans-(5S,6S)-5-((1-carboxyethenyl)oxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acidRefChem:791695(5S,6S)-5-((1-Carboxyethenyl)oxy)-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid
Show more names
1,3-Cyclohexadiene-1-carboxylic acid, 5-[(1-carboxyvinyl)oxy]-6-hydroxy-, trans-1nf8SCHEMBL239532NTGWPRCCOQCMGE-YUMQZZPRSA-N1,3-Cyclohexadiene-1-carboxylic acid, 5-[(1-carboxyvinyl)oxy]-6-hydroxy-, trans- Isochorismic acidNS00069417C00885Q3604533
Database identifiers
- CAS
22642-82-6- PubChem CID
- 189062
- ChEBI
CHEBI:17582- Nikkaji
- J389.211E
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 392
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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