7-Hydroxycoumarin glucuronide
Completing data — refresh the page later to see the latest
Basic information
- CAS
66695-14-5- Standard SMILES
O=C(O)[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
PRYLPCLGPXGILY-DKBOKBLXSA-N- Molecular formula
- C15H14O9
- Average molar mass
- 338.27 g/mol
- Monoisotopic mass
- 338.06378202
Overview
7-hydroxycoumarin O(7)-glucosiduronic acid is a beta-D-glucosiduronic acid. It is functionally related to an umbelliferone.
Names & identifiers
- Preferred name
- 7-Hydroxycoumarin glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
- English name
- 7-HYDROXY COUMARIN GLUCURONIDE
- Molecular formula
- C15H14O9
- Molecular weight
- 338.27
Names & synonyms
7-Hydroxycoumarin glucuronide66695-14-5RefChem:1061977-hydroxycoumarin O(7)-glucosiduronic acid7-hydroxycoumarin O-glucuronide2-Oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((2-oxo-2H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid2-oxo-2H-chromen-7-yl beta-D-glucopyranosiduronic acidDTXSID40985266Umbelliferone glucuronideorb3236381
Show more names
7-HYDROXY COUMARIN GLUCURONIDE7-Hydroxycoumarin-β-D-glucuronide7-Hydroxycoumarin β-D-Glucuronide7-Hydroxycoumarin β-D-glucuronic acid2H5]-7-Hydroxycoumarin-β-D-glucuronide7-HYDROXY COUMARIN-D5 GLUCURONIDE SODIUM SALTUmbelliferone Impurity 24 (7-Hydroxycoumarin Glucuronide)β-D-Glucopyranosiduronic acid, 2-oxo-2H-1-benzopyran-7-yl7-Hydroxy-2H-1-benzopyran-2-one glucuronide sodium salt, Umbelliferone glucuronide sodium salt
SCHEMBL6753312CHEMBL1528022CHEBI:33678PD045747H811452-Oxo-2H-1-benzopyran-7-yl hexopyranosiduronic acidQ27115693beta-D-Glucopyranosiduronic acid, 2-oxo-2H-1-benzopyran-7-yl
Database identifiers
- CAS
66695-14-5- PubChem CID
- 125641
- DTXSID
DTXSID40985266- ChEMBL
CHEMBL1528022- ChEBI
CHEBI:33678- Nikkaji
- J664.807J
Properties
Computed structural propertiesFilling in
- XLogP
- 0
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 533
Physicochemical properties
- Melting point
- 285 °C · ≥285 °C
- Boiling point
- 692.6 · 692.6±55.0 °C(Predicted)
- Density
- 1.709 · 1.709±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.76 · 2.76±0.70(Predicted)
- form
- Powder
- color
- white to faint yellow
- InChI
- 1S/C15H14O9.Na/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21;/h1-5,10-13,15,17-19H,(H,20,21);/q;+1/p-1/t10-,11-,12+,13-,15+;/m0./s1
- InChIKey
- SKHLGBDGEPDEME-KSOKONAESA-M
- SMILES
- [Na+].O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C([O-])=O)Oc2ccc3C=CC(=O)Oc3c2
- UNSPSC Code
- 12161501 · 12161501
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses7-Hydroxycoumarin glucuronide sodium salt can be used as a standard for the analysis of 7-hydroxycoumarin metabolites.
Additional notes
DefinitionChEBI: 7-hydroxycoumarin O(7)-glucosiduronic acid is a beta-D-glucosiduronic acid. It is functionally related to an umbelliferone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…