PhytoHub: Showing entry for Glycyrrhetinic acid 3-O-sulfate

Glycyrrhetinic acid 3-O-sulfate

Identification

PhytoHub ID

PHUB000950

Name

Glycyrrhetinic acid 3-O-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

550.75

Monoisotopic Mass

550.296424995

Chemical Formula

C₃₀H₄₆O₇S

IUPAC Name

(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid

InChI Key

IKLVARHEXXESBF-YKLVYJNSSA-N

InChI Identifier

InChI=1S/C30H46O7S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)37-38(34,35)36)20(31)16-18-19-17-27(4,24(32)33)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23H,8-15,17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

SMILES

[H][[email protected]@]12C[[email protected]](C)(CC[[email protected]]1(C)CC[[email protected]]1(C)C2=CC(=O)[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](OS(O)(=O)=O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C)C(O)=O

Structure