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Acetaminophen D-glucuronide

CAT: 0926-MA09392-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-MA09392-02Size:10 mg
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CAS Number
16110-10-4
Synonyms
Paracetamol-O-D-glucuronide; p-Acetylaminophenol-O-D-glucuronide
MDL Number
MFCD03094680
Smiles
CC (=O) NC1=CC=C (C=C1) O[C@H]2[C@@H] ([C@H] ([C@@H] ([C@H] (O2) C (=O) O) O) O) O
Molecular Formula
C14H17NO8
Molecular Weight
327.29 g/mol
Controlled
No

Chemical Information

Acetaminophen Glucuronide

Acetaminophen O-beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has a role as a drug metabolite. It is functionally related to a beta-D-glucuronic acid and a paracetamol. It is a conjugate acid of an acetaminophen O-beta-D-glucosiduronate.

CAS Number16110-10-4
PubChem CID83944
IUPAC Name(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC14H17NO8
Molecular Weight327.29
XLogP-0.8
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity436
SMILES
CC(=O)NC1=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/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
InChIKey
IPROLSVTVHAQLE-BYNIDDHOSA-N
Chemical Structure
2D Structure
2D structure of Acetaminophen Glucuronide
CAS: 16110-10-4
CID: 83944
Formula: C14H17NO8
MW: 327.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.29
XLogP3-0.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass327.09541650
Monoisotopic Mass327.09541650
Topological Polar Surface Area146 Ų
Heavy Atom Count23
Formal Charge0
Complexity436
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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