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7-hydroxy Coumarin Glucuronide (sodium salt)

CAT: 0013-GTR19190683-01Size: 1 mgDry Ice: NoHazardous: No
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Description
7-Hydroxycoumarin glucuronide is a key phase II metabolite of 7-hydroxycoumarin, serving as an analytical standard for metabolism studies. It is widely used in both in vitro and in vivo research to investigate glucuronidation activity, drug metabolism pathways, and enzyme kinetics in pharmacological and toxicological fields.
CAS Number
168286-98-4
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
[Na].O[C@H]1[C@H] (Oc2ccc3ccc (=O) oc3c2) O[C@@H] ([C@@H] (O) [C@@H]1O) C (O) =O
Molecular Formula
C15H14NaO9
Molecular Weight
361.258
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-Hydroxycoumarin glucuronide sodium salt
CAS Number168286-98-4
PubChem CID23675380
IUPAC Namesodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
Molecular FormulaC15H13NaO9
Molecular Weight360.25
Topological Polar Surface Area146
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity539
SMILES
C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O.[Na+]
InChI
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
Chemical Structure
2D Structure
2D structure of 7-Hydroxycoumarin glucuronide sodium salt
CAS: 168286-98-4
CID: 23675380
Formula: C15H13NaO9
MW: 360.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.25
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass360.04572627
Monoisotopic Mass360.04572627
Topological Polar Surface Area146 Ų
Heavy Atom Count25
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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