Analyte Name

1beta-Hydroxyglycodeoxycholic Acid

CAS Number

111929-13-6

Molecular Formula

C26H43NO6

Molecular Weight

465.63

Accurate Mass

465.31

SMILES

C[C@@]12[C@]3([H])[C@](CC[C@]1([H])C[C@@H](C[C@H]2O)O)([H])[C@@]4([H])[C@]([C@H](C3)O)([C@@](CC4)([H])[C@H](C)CCC(NCC(O)=O)=O)C

InChI

InChI=1S/C26H43NO6/c1-14(4-9-23(31)27-13-24(32)33)18-7-8-19-17-6-5-15-10-16(28)11-21(29)25(15,2)20(17)12-22(30)26(18,19)3/h14-22,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15-,16+,17+,18-,19+,20+,21-,22+,25+,26-/m1/s1

IUPAC

((R)-4-((1R,3S,5R,8S,9S,10S,12S,13R,14S,17R)-1,3,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine

Country of Origin

CANADA

Product Format

Neat