Basic information
- CAS
83061-21-6- Standard SMILES
CC(CCC(=O)c1ccoc1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
PRIASYUIKDWKKL-UICVJNQZSA-N- Molecular formula
- C15H20O9
- Average molar mass
- 344.31 g/mol
- Monoisotopic mass
- 344.11073221
Overview
urinary metabolite of 4-ipomeanol
Names & identifiers
- Preferred name
- Ipomeanol 4-glucuronide
- IUPAC
- (2S,3S,4S,5R,6R)-6-[5-(furan-3-yl)-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- ipomeanol 4-glucuronide
- Molecular formula
- C15H20O9
- Molecular weight
- 344.3139
Names & synonyms
Ipomeanol 4-glucuronide83061-21-6beta-D-Glucopyranosiduronic acid, 4-(3-furanyl)-1-methyl-4-oxobutylRefChem:148643(2S,3S,4S,5R,6R)-6-((5-(Furan-3-yl)-5-oxopentan-2-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[5-(furan-3-yl)-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidDTXSID6010031045-(Furan-3-yl)-5-oxopentan-2-yl hexopyranosiduronic acid5-(furan-3-yl)-5-oxopentan-2-yl beta-D-glucopyranosiduronic acid
Database identifiers
- CAS
83061-21-6- PubChem CID
- 134151
- DTXSID
DTXSID601003104
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 454
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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