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

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General Information
Catalog: BLP-000086
CAS: 1313730-08-3
Molecular Formula: C9[13C]12H24O8
Molecular Weight: 416.32

Chemical Structure

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
Related CAS	267244-08-6 (unlabelled)
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	>96ºC (dec.)
Purity	95% (CP); 99% atom 13C
Solubility	Soluble in DMSO, Methanol
Appearance	Off-white to Grey Solid
Storage	Store at -20°C