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2-Phenethyl Glucuronide

CAT: 1134-ESS0302-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0302-02Size:25 mg
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CAS Number
18997-55-2
Structure Composition
C 56.37% H 6.08% O 37.55%
Synonyms
2-Phenylethahol Glucuronide; 2-Phenylethyl β-D-glucopyranosiduronic acid
UDF Signal Word
NONE
Hazard Statement
Not dangerous goods.
Applications
A metabolite of Phentyl Alcohol
Molecular Formula
C14H18O7
Molecular Weight
298.29536
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Freezer @ -20ºC
Hazardous Class
Not dangerous goods.

Chemical Information

2-Phenylethyl beta-D-glucopyranosiduronic acid

2-Phenylethanol glucuronide is a glucosiduronic acid.

CAS Number18997-55-2
PubChem CID24862077
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid
Molecular FormulaC14H18O7
Molecular Weight298.29
XLogP0.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity342
SMILES
C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)/t9-,10-,11+,12-,14+/m0/s1
InChIKey
HIXLLXLCNONZRH-BYNIDDHOSA-N
Chemical Structure
2D Structure
2D structure of 2-Phenylethyl beta-D-glucopyranosiduronic acid
CAS: 18997-55-2
CID: 24862077
Formula: C14H18O7
MW: 298.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.29
XLogP30.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass298.10525291
Monoisotopic Mass298.10525291
Topological Polar Surface Area116 Ų
Heavy Atom Count21
Formal Charge0
Complexity342
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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