Analyte Name

12-Hydroxy Taurolithocholic Acid-2,2,3,4,4-d5 Sulfate Disodium Salt

Molecular Formula

C26 D5 H38 N Na2 O9 S2

Molecular Weight

628.761

Accurate Mass

628.249

SMILES

[2H]C1([2H])C[C@]2(C)C3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@@H]2C([2H])([2H])[C@]1([2H])OS(=O)(=O)O[Na])[C@H](C)CCC(=O)NCCS(=O)(=O)O[Na]

InChI

InChI=1S/C26H45NO9S2.2Na/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3;;/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/t16-,17-,18-,19+,20-,21+,22?,23+,25+,26-;;/m1../s1/i10D2,14D2,18D;;

IUPAC

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

Unlabelled CAS Number

66874-07-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat