3-[(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl beta-D-glucopyranosiduronic acid
Basic information
- CAS
138921-77-4- Standard SMILES
CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1- InChIKey
DSBGQRZOJXSECT-VZFNFROLSA-N- Molecular formula
- C21H31NO8
- Average molar mass
- 425.5 g/mol
- Monoisotopic mass
- 425.20496695
Overview
O-Desmethyltramadol glucuronide is a glycoside.
Names & identifiers
- Preferred name
- 3-[(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl beta-D-glucopyranosiduronic acid
- IUPAC
- (2S,3S,4S,5R,6S)-6-[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
138921-77-43-((1R,2R)-2-((Dimethylamino)methyl)-1-hydroxycyclohexyl)phenyl beta-D-glucopyranosiduronic acid3-[(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl beta-D-glucopyranosiduronic acid3-{(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl}phenyl beta-D-glucopyranosiduronic acidRefChem:272861O-Desmethyltramadol glucuronideSCHEMBL29412416CHEBI:169437DTXSID601119395NS00116787(2S,3S,4S,5R,6S)-6-[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid3-[(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl I(2)-D-glucopyranosiduronic acid
Database identifiers
- CAS
138921-77-4- PubChem CID
- 29919005
- DTXSID
DTXSID601119395- ChEBI
CHEBI:169437- Nikkaji
- J1.676.571F
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 589
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysTramadol Metabolism Pathway
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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