Analyte Name

Dehydrocholic Acid-13C2D2

Molecular Formula

13C2 C22 D2 H32 O5

Molecular Weight

406.521

Accurate Mass

406.26

SMILES

[2H][13CH](C([2H])[C@@H](C)[C@H]1CC[C@H]2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O)[13C](=O)O

InChI

InChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18?,22?,23+,24-/m1/s1/i4D,7+1D,21+1/t4?,7?,13-,14+,16-,17+,18?,22?,23+,24-

IUPAC

(4R)-2,3-dideuterio-4-[(5S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl](1,2-13C2)pentanoic acid

Unlabelled CAS Number

81-23-2

SIL Type

Deuterium, Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat