Analyte Name

Cholic Acid-d6

Molecular Formula

C24 D6 H34 O5

Molecular Weight

414.608

Accurate Mass

414.325

SMILES

[2H]C1([2H])C[C@]2(C)C3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4C3[C@]([2H])(O)C[C@@H]2C([2H])([2H])[C@]1([2H])O)[C@H](C)CCC(=O)O

InChI

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18?,19-,20+,22?,23+,24-/m1/s1/i8D2,10D2,15D,19D

IUPAC

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

Unlabelled CAS Number

81-25-4

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat