Analyte Name

18alpha-Glycyrrhizic Acid Tri-ammonium Salt

CAS Number

1807866-56-3

Molecular Formula

C42H62O16 • 3NH3

Molecular Weight

874.02

Accurate Mass

873.49

SMILES

C[C@]1(C(O)=O)CC[C@]([C@]2([H])C1)(C)CC[C@@](C2=C3)(C)[C@]4(C)CC[C@@]5([H])C(C)(C)[C@@H](O[C@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]5(C)[C@@]4([H])C3=O.N.N.N

InChI

InChI=1S/C42H62O16.3H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);3*1H3/t19-,21+,22+,23-,24-,25+,26+,27+,28-,29+,30-,31-,34-,35+,38-,39+,40+,41-,42-;;;/m1.../s1

IUPAC

(2S,3S,4S,5R,6R)-6-(((2S,3R,4S,5S,6S)-6-carboxy-2-(((3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Alternate CAS Number

83896-44-0

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat