Analyte Name

Glycocholic Acid 3-O-beta-Glucuronide Disodium Salt

CAS Number

75672-42-3

Molecular Formula

C33H51NNa2O12

Molecular Weight

699.32

SMILES

O=C(NCCC(O[Na])=O)CC[C@@H](C)[C@](CC1)([H])[C@]2(C)[C@]1([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O[C@H]5[C@H](O)C(O)[C@H](O)[C@@H](C(O[Na])=O)O5)CC[C@]4(C)[C@@]3([H])C[C@@H]2O

InChI

InChI=1S/C33H53NO12.2Na/c1-15(4-7-23(37)34-11-9-24(38)39)18-5-6-19-25-20(14-22(36)33(18,19)3)32(2)10-8-17(12-16(32)13-21(25)35)45-31-28(42)26(40)27(41)29(46-31)30(43)44;;/h15-22,25-29,31,35-36,40-42H,4-14H2,1-3H3,(H,34,37)(H,38,39)(H,43,44);;/q;2*+1/p-2/t15-,16+,17-,18-,19+,20+,21-,22+,25+,26?,27+,28-,29+,31-,32+,33-;;/m1../s1

IUPAC

sodium (2S,3S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-((2-carboxylatoethyl)amino)-5-oxopentan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Alternate CAS Number

Free Acid: 99794-78-2

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat