Cholic Acid Acyl Glucuronide

Analyte Name

Cholic Acid Acyl Glucuronide

CAS Number

208038-30-6

Molecular Formula

C30 H48 O11

Molecular Weight

584.696

Accurate Mass

584.32

SMILES

C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C

InChI

InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

IUPAC

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyoxane-2-carboxylic acid

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Cholic Acid

Purity

>95% (HPLC)