Analyte Name

Deoxycholic Acid-d5 3-O-Sulfate Disodium Salt

Molecular Formula

C24 D5 H33 Na2 O7 S

Molecular Weight

521.63

Accurate Mass

521.245

SMILES

[2H]C1([2H])C[C@]2(C)C3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4C3CC[C@@H]2C([2H])([2H])[C@]1([2H])OS(=O)(=O)O[Na])[C@H](C)CCC(=O)O[Na]

InChI

InChI=1S/C24H40O7S.2Na/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3;;/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30);;/q;2*+1/p-2/t14-,15-,16-,17?,18-,19+,20?,21+,23+,24-;;/m1../s1/i10D2,12D2,16D;;

IUPAC

[(3R,5R,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-12-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-sodiooxypentan-2-yl]-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxysulfonyloxysodium

Unlabelled CAS Number

60237-35-6

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat