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Bisphenol A β-D-Glucuronide-13C12

CAT: 0804-HY-W585982SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W585982SSize:1 mg
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Description
Bisphenol A β-D-Glucuronide-13C12 is the 13C labeled isotope of Bisphenol A β-D-Glucuronide[1].
CAS Number
1313730-08-3
UNSPSC
12352211
Hazard Statement
H302-H315-H319-H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/bisphenol-a-β-d-glucuronide-13c12.html
Smiles
OC([C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)C(C)([13C]3=[13CH][13CH]=[13C]([13CH]=[13CH]3)O)C)=O
Molecular Formula
C9 13C12H24O8
Molecular Weight
416.32
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Bisphenol A-13C12 beta-D-Glucuronide
CAS Number1313730-08-3
PubChem CID71309744
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)propan-2-yl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC21H24O8
Molecular Weight416.32
XLogP2.5
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity551
SMILES
CC(C)([13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)O)[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1/i3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1
InChIKey
KHZOXXYQSBJDHB-CJVPVOHPSA-N
Chemical Structure
2D Structure
2D structure of Bisphenol A-13C12 beta-D-Glucuronide
CAS: 1313730-08-3
CID: 71309744
Formula: C21H24O8
MW: 416.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.32
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass416.18737574
Monoisotopic Mass416.18737574
Topological Polar Surface Area137 Ų
Heavy Atom Count29
Formal Charge0
Complexity551
Isotope Atom Count12
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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Alternative Products

CatalogName
162906Bisphenol A-13C12 β-D-Glucuronide
TRC-B519513-1MGBisphenol A-13C12 beta-D-Glucuronide
442970Bisphenol A Bis- (β-D-glucuronide) -13C12 Disodium Salt
TRC-B519523-10MGBisphenol A Bis-(beta-D-glucuronide)-13C12 Disodium Salt
NKA26165-01BisPhenol A-13C12
004254Bisphenol A β-D-Glucuronide
442976-01Bisphenol AF-13C12
sc-217774Bisphenol A-d6 β-D-glucuronide
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