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Phenyl-β-D-glucuronide

CAT: 0013-GTR19246618-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19246618-02Size:100 mg
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Description
Phenyl-β-D-glucuronide is a reagent used in biochemical reactions.
CAS Number
17685-05-1
Smiles
O[C@H] ([C@H]1O) [C@@H] (O[C@@H] ([C@H]1O) C (O) =O) OC2=CC=CC=C2
Molecular Formula
C12H14O7
Molecular Weight
270.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Phenol glucuronide

Phenol O-(beta-D-glucuronide) is a beta-D-glucosiduronic acid that is the glucuronide conjugate of phenol. It is functionally related to a phenol.

CAS Number17685-05-1
PubChem CID87235
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
Molecular FormulaC12H14O7
Molecular Weight270.23
XLogP0
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity315
SMILES
C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1
InChIKey
WVHAUDNUGBNUDZ-GOVZDWNOSA-N
Chemical Structure
2D Structure
2D structure of Phenol glucuronide
CAS: 17685-05-1
CID: 87235
Formula: C12H14O7
MW: 270.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.23
XLogP30
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass270.07395278
Monoisotopic Mass270.07395278
Topological Polar Surface Area116 Ų
Heavy Atom Count19
Formal Charge0
Complexity315
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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