3-O-Galloylshikimic Acid
Basic information
- CAS
95719-51-0- Standard SMILES
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1- InChIKey
NTNQTAISNHFKRA-CKYFFXLPSA-N- Molecular formula
- C14H14O9
- Average molar mass
- 326.25 g/mol
- Monoisotopic mass
- 326.06378202
Overview
5-galloylshikimic acid has been reported in Mycoacia fuscoatra, Quercus mongolica, and other organisms with data available.
Names & identifiers
- Preferred name
- 3-O-Galloylshikimic Acid
- IUPAC
- (3R,4R,5R)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
Names & synonyms
(3R,4R,5R)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acidRefChem:10683703-O-Galloylshikimic Acid5-Galloylshikimic acid5-0-Galloylshikimicacid95719-51-09XEH2JM56JCHEMBL289369Benzoic acid, 3,4,5-trihydroxy-, (1R,5R,6R)-3-carboxy-5,6-dihydroxy-3-cyclohexen-1-yl esterUNII-9XEH2JM56Jorb1990542BDBM50469569
Show more names
AKOS040736337T126409Q27273345(3R,4R,5R)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-cyclohexene-1-carboxylic acid(3R,4R,5R)-3,4-Dihydroxy-5-(3,4,5-trihydroxyphenylcarbonyloxy)cyclohex-1-enecarboxylic acid
Database identifiers
- CAS
95719-51-0- PubChem CID
- 460897
- ChEMBL
CHEMBL289369- UNII
- 9XEH2JM56J
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 490
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…