Bisphenol A Bis-(beta-D-glucuronide)-13C12 Disodium Salt

Analyte Name

Bisphenol A Bis-(beta-D-glucuronide)-13C12 Disodium Salt

Molecular Formula

13C12 C15 H30 Na2 O14

Molecular Weight

636.41

Accurate Mass

636.183

SMILES

CC(C)([13c]1[13cH][13cH][13c](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O[Na])[13cH][13cH]1)[13c]3[13cH][13cH][13c](O[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)C(=O)O[Na])[13cH][13cH]3

InChI

InChI=1S/C27H32O14.2Na/c1-27(2,11-3-7-13(8-4-11)38-25-19(32)15(28)17(30)21(40-25)23(34)35)12-5-9-14(10-6-12)39-26-20(33)16(29)18(31)22(41-26)24(36)37;;/h3-10,15-22,25-26,28-33H,1-2H3,(H,34,35)(H,36,37);;/q;2*+1/p-2/t15-,16?,17-,18-,19+,20?,21-,22-,25+,26+;;/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;;

IUPAC

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[4-[(2S,5S,6S)-3,4,5-trihydroxy-6-sodiooxycarbonyloxan-2-yl]oxy(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-carbonyl]oxysodium

SIL Type

Carbon

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Purity

>95% (HPLC)