Analyte Name

Tauro-Omega-muricholic Acid Sodium Salt-d4

Molecular Formula

C26 D4 H40 N Na O7 S

Molecular Weight

541.71

Accurate Mass

541.299

SMILES

[2H]C([2H])(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])S(=O)(=O)O[Na]

InChI

InChI=1S/C26H45NO7S.Na/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31;/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34);/q;+1/p-1/t15-,16-,17-,18+,19+,20+,22+,23-,24-,25-,26-;/m1./s1/i12D2,13D2;

IUPAC

[1,1,2,2-tetradeuterio-2-[[(4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]sulfonyloxysodium

Unlabelled CAS Number

130325-58-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat