Bisphenol A-13C12 Beta-D-Glucuronide

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CATAPS1313730083
CAS1313730-08-3
Synonyms4-[1-(4-Hydroxyphenyl-13C6)-1-methylethyl]phenyl-13C6 beta-D-glucopyranosiduronic acid, Bisphenol A beta-D-Glucuronide (diphenylen-13C12), Bisphenol A beta-D-Monoglucuronide (diphenylen-13C12)
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)propan-2-yl](1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl]oxyoxane-2-carboxylic acid
Molecular Weight416.32
Molecular Formula13C12C9H24O8
Canonical SMILESCC(C)([13c]1[13cH][13cH][13c](O)[13cH][13cH]1)[13c]2[13cH][13cH][13c](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)[13cH][13cH]2
InChIInChI=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
Accurate Mass416.1874
FormatNeat
SubcategoryMonomers, Stable isotope labelled compounds
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