3-Sulfo-glycocholic Acid Disodium Salt

Analyte Name

3-Sulfo-glycocholic Acid Disodium Salt

CAS Number

67850-84-4

Molecular Formula

C₂₆H₄₁NNa₂O₉S

Molecular Weight

589.65

Accurate Mass

589.23

SMILES

O=C(CC[C@H]([C@@]1([H])CC[C@@]([H])([C@@]2([C@@H](C[C@@]3(C[C@@H](CC[C@@]3([C@]2(C[C@@H]4O)[H])C)OS(=O)(O[Na])=O)[H])O)[H])[C@@]14C)C)NCC(O[Na])=O

InChI

InChI=1S/C26H43NO9S.2Na/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28;;/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35);;/q;2*+1/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;;/m1../s1

IUPAC

sodium ((R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(sulfonatooxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycinate

Alternate CAS Number

Free Acid: 67030-57-3

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat