3'-O-Methyl-(-)-epicatechin 7-O-glucuronide
Basic information
- CAS
603133-94-4- Standard SMILES
COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C[C@H]2O)ccc1O- InChIKey
MZJSKSYVZZIYPF-ZRRVXMDUSA-N- Molecular formula
- C22H24O12
- Average molar mass
- 480.4 g/mol
- Monoisotopic mass
- 480.1267762
Overview
3'-O-Methyl-(-)-epicatechin 7-O-glucuronide is a glucosiduronic acid and a member of flavonoids.
Names & identifiers
- Preferred name
- 3'-O-Methyl-(-)-epicatechin 7-O-glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
3'-O-Methyl-(-)-epicatechin 7-O-glucuronideDTXSID501341551RefChem:1065416DTXCID001770583SCHEMBL30217486CHEBI:1914913'-O-Methylepicatechin 7-O-glucuronide(2S,3S,4S,5R,6S)-6-[[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Database identifiers
- CAS
603133-94-4- PubChem CID
- 101190386
- DTXSID
DTXSID501341551- ChEBI
CHEBI:191491- Nikkaji
- J1.785.329E
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 707
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
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Related reactions
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Compound notes
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