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

Analyte Name

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

Molecular Formula

C26 D5 H38 N Na2 O8 S2

Molecular Weight

612.762

Accurate Mass

612.254

SMILES

[2H]C1([2H])C[C@]2(C)[C@H]3CC[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/C26H45NO8S2.2Na/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3;;/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-;;/m1../s1/i10D2,16D2,19D;;

IUPAC

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

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat