Bisphenol A mono-β-D-glucuronide-[13C12]

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Product Information

Molecular Formula:
C9[13C]12H24O8
Molecular Weight:
416.32
Description
Applications: Isotope labelled Bisphenol A β-D-Glucuronide is the glucuronide conjugate and metabolite of bisphenol A (B519495), an monomer used for policarbonate and epoxy resins.
Synonyms
Bisphenol A-(rings-13C12) mono-β-D-glucuronide; Bisphenol A mono-β-D-glucuronide-(rings-13C12)
IUPAC Name
(3R,6S)-3,4,5-trihydroxy-6-(4-(2-(4-hydroxyphenyl-1,2,3,4,5,6-13C6)propan-2-yl)phenoxy-1,2,3,4,5,6-13C6)tetrahydro-2H-pyran-2-carboxylic acid
Canonical SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(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
InChI Key
KHZOXXYQSBJDHB-CJVPVOHPSA-N
Melting Point
>96°C (dec.)
Purity
95% (CP); 99% atom 13C
Solubility
Soluble in DMSO, Methanol
Appearance
Off-white to Grey Solid
Storage
Store at -20°C

Computed Properties

XLogP3
2.5
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
5
Exact Mass
416.18737574 g/mol
Monoisotopic Mass
416.18737574 g/mol
Topological Polar Surface Area
137Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
551
Isotope Atom Count
12
Defined Atom Stereocenter Count
5
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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