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Acedoben-acyl-beta-D-glucuronide

CAT: 0127-BICL4005-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BICL4005-01Size:5 mg
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CAS Number
34220-56-9
Synonyms
1-[4- (Acetylamino) benzoate]-beta-D-glucopyranuronic acid, 1- (p-Acetamidobenzoate) -beta-D-glucopyranuronic acid, PADB-beta-D-glucuronide
MDL Number
MFCD24386584
Purity
>98%
Smiles
CC(=O)Nc1ccc(cc1)C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O
Additionnal Information
Store at -20°C
Storage Conditions
Store at -20°C

Chemical Information

Acedoben Acyl Glucuronide
CAS Number34220-56-9
PubChem CID76121724
IUPAC Name6-(4-acetamidobenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC15H17NO9
Molecular Weight355.30
XLogP-0.9
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity517
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI
InChI=1S/C15H17NO9/c1-6(17)16-8-4-2-7(3-5-8)14(23)25-15-11(20)9(18)10(19)12(24-15)13(21)22/h2-5,9-12,15,18-20H,1H3,(H,16,17)(H,21,22)
InChIKey
UMTXIFPCUCHZHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acedoben Acyl Glucuronide
CAS: 34220-56-9
CID: 76121724
Formula: C15H17NO9
MW: 355.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.30
XLogP3-0.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass355.09033112
Monoisotopic Mass355.09033112
Topological Polar Surface Area163 Ų
Heavy Atom Count25
Formal Charge0
Complexity517
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS6067269-01Acedoben Acyl-beta-D-glucuronide
001046Acedoben Acyl-β-D-glucuronide
TRC-A130512-25MGAcedoben-d4 Acyl-beta-D-glucuronide
sc-481319Acedoben-d4 Acyl-β-D-glucuronide
MA44744-01Acedoben-acyl-b-D-glucuronide
AR-A01120-01Acedoben Acyl Glucuronide
CS-T-94330Acedoben-d4 Acyl-Î2-D-glucuronide
ICA44630-01Diflunisal-acyl-beta-D-glucuronide
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