Analyte Name

Cholic Acid 3-O-beta-Glucuronide Disodium Salt

CAS Number

59274-69-0

Molecular Formula

C30 H46 O11 . 2 Na

Molecular Weight

628.66

Accurate Mass

628.2836

SMILES

[Na+].[Na+].C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-]

InChI

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

IUPAC

disodium;(2S,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-carboxylatobutan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

Alternate CAS Number

Free acid: 76060-22-5

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API

Product Format

Neat

API Family

Cholic Acid

Purity

>95% (HPLC)