1beta-Hydroxydeoxycholic Acid-d4 (major)

Analyte Name

1beta-Hydroxydeoxycholic Acid-d4

CAS Number

2089602-33-3

Molecular Formula

C24 D4 H36 O5

Molecular Weight

412.596

Accurate Mass

412.313

SMILES

[2H]C1([2H])[C@@H](O)C([2H])([2H])[C@H]2CC[C@H]3C4CC[C@@H](C(C)CCC(=O)O)[C@@]4(C)[C@H](O)C[C@@H]3[C@@]2(C)[C@@H]1O

InChI

InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16+,17+,18?,19+,20-,21-,23+,24-/m1/s1/i10D2,11D2

IUPAC

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

Unlabelled CAS Number

80434-32-8

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat