Estriol 3-O-Sulfate 16-O-beta-D-Glucuronide Disodium Salt

Analyte Name

Estriol 3-O-Sulfate 16-O-beta-D-Glucuronide Disodium Salt

Molecular Formula

C24 H30 Na2 O12 S

Molecular Weight

588.532

Accurate Mass

588.125

SMILES

C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O[Na])ccc34)[C@@H]1C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O[Na])[C@@H]2O

InChI

InChI=1S/C24H32O12S.2Na/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30;;/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33);;/q;2*+1/p-2/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+;;/m1../s1

IUPAC

[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-16-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-sodiooxycarbonyloxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfonyloxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat