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Acetaminophen Glucuronide sodium salt

CAT: 0013-GTR19191107-01Size: 5 mgDry Ice: NoHazardous: No
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Description
Acetaminophen Glucuronide sodium salt (APAP-glu) is a major metabolite of the analgesic acetaminophen. It is used in research to study drug metabolism, hepatotoxicity, and nephrotoxicity mechanisms in both in vitro and in vivo experimental models.
CAS Number
120595-80-4
Field of Research
Metabolism Research
Smiles
[O-]C ([C@H] ([C@H] ([C@@H] ([C@H]1O) O) O) O[C@H]1OC2=CC=C (C=C2) NC (C) =O) =O.[Na+]
Molecular Formula
C14H16NNaO8
Molecular Weight
349.27
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Acetaminophen Glucuronide Sodium Salt

See also: Acetaminophen Glucuronide (annotation moved to).

CAS Number120595-80-4
PubChem CID23677081
IUPAC Namesodium (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
Molecular FormulaC14H16NNaO8
Molecular Weight349.27
Topological Polar Surface Area148
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity442
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.[Na+]
InChI
InChI=1S/C14H17NO8.Na/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);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1
InChIKey
OINXIJJEOMGKPB-CYRSAHDMSA-M
Chemical Structure
2D Structure
2D structure of Acetaminophen Glucuronide Sodium Salt
CAS: 120595-80-4
CID: 23677081
Formula: C14H16NNaO8
MW: 349.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.27
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass349.07736075
Monoisotopic Mass349.07736075
Topological Polar Surface Area148 Ų
Heavy Atom Count24
Formal Charge0
Complexity442
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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Alternative Products

CatalogName
T36826-01Acetaminophen Glucuronide sodium salt
HY-W016034-01Acetaminophen glucuronide (sodium salt)
AR-A05359-01Acetaminophen-d3 Glucuronide Sodium Salt
HY-W016034RAcetaminophen glucuronide (sodium salt) (Standard)
HY-W016034SAcetaminophen glucuronide-d3 (sodium salt)
MBS6088134-014-Acetamidophenyl b-D-Glucuronide, Sodium Salt (Acetaminophen Glucuronide, Paracetamol Glucuronide (sodium salt))
A0200-714-Acetamidophenyl b-D-Glucuronide, Sodium Salt (Acetaminophen Glucuronide, Paracetamol Glucuronide (sodium salt) )
BICL4004-01Acetaminophen-O-beta-D-glucuronide, sodium salt
MBS6055566-014-Acetamidophenyl b-D-Glucuronide-d3, Sodium Salt (Acetaminophen Glucuronide-d3, Paracetamol Glucuronide-d3 (sodium salt))
A0200-724-Acetamidophenyl b-D-Glucuronide-d3, Sodium Salt (Acetaminophen Glucuronide-d3, Paracetamol Glucuronide-d3 (sodium salt) )

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