Glucogallin
Basic information
- CAS
58511-73-2- Standard SMILES
CO[C@H]1OC(OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
KGHSLXLLBHRMML-PHSPRSPYSA-N- Molecular formula
- C13H16O10
- Average molar mass
- 332.26 g/mol
- Monoisotopic mass
- 332.0743467
Overview
Glucogallin is a gallate ester.
Names & identifiers
- Preferred name
- Glucogallin
- IUPAC
- [(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoate
- English name
- glucogallin
- Molecular formula
- C13H16O10
- Molecular weight
- 332.26014
Names & synonyms
Glucogallin58511-73-21-O-Galloylglucose[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoateDTXSID901029515((3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl) 3,4,5-trihydroxybenzoateRefChem:922277DTXCID201514751GalloylglucoseSCHEMBL29363307CHEBI:228307D-Glucose, 1-(3,4,5-trihydroxybenzoate)
Show more names
beta-Glucogallin1-O-Galloyl β-D-glucopyranoseGallic acid β-D-glucopyranosyl esterb-D-Glucopyranose,1-(3,4,5-trihydroxybenzoate)β-D-Glucopyranose 1-(3,4,5-trihydroxybenzoate)1-O-(3,4,5-Trihydroxybenzoyl)-β-D-glucopyranose3,4,5-Trihydroxybenzoic acid β-D-glucopyranosyl ester
Database identifiers
- CAS
58511-73-2- PubChem CID
- 124375
- DTXSID
DTXSID901029515- ChEBI
CHEBI:228307- EC Number
- 611-686-1
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- LogP
- -0.381 · -0.381 (est)
- FDA UNII
- 4 X7JGS9BFY · 4X7JGS9BFY
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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