Analyte Name

Chenodeoxycholic Acid 24-Acyl-beta-D-glucuronide Allyl Ester

Molecular Formula

C33H52O10

Molecular Weight

608.76

Accurate Mass

608.36

SMILES

[OH][C@@H2]1C[C@]2([H])C[C@H2]([OH])CC[C@]2(C)[C@H]3([H])[C@]1([H])[C@@H]4([H])[C@]([C@@H]([H])([C@H2](C)CCC(O[C@@H]5O[C@H](C(OCC=C)=O)[C@@H](O)[C@H](O)[C@H]5O)=O)CC4)(C)CC3

InChI

InChI=1S/C33H52O10/c1-5-14-41-30(40)29-27(38)26(37)28(39)31(43-29)42-24(36)9-6-17(2)20-7-8-21-25-22(11-13-33(20,21)4)32(3)12-10-19(34)15-18(32)16-23(25)35/h5,17-23,25-29,31,34-35,37-39H,1,6-16H2,2-4H3/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1

IUPAC

allyl (2S,3S,4S,5R,6S)-6-(((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat