Ursodeoxycholic Acid-d4

Analyte Name

Ursodeoxycholic-2,2,4,4-d4 acid

CAS Number

347841-46-7

Molecular Formula

C24 2H4 H36 O4

Molecular Weight

396.60

Accurate Mass

396.3178

SMILES

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

InChI

InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1/i8D2,12D2

IUPAC

(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-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

128-13-2

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat

API Family

Ursodeoxycholic Acid