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

Glycyrrhetinic acid 3-O-glucuronide

Identification

PhytoHub ID

PHUB000948

Name

Glycyrrhetinic acid 3-O-glucuronide

Synonyms

3beta-monoglucuronyl-18beta-glycyrrhetinic acid

CAS Number

Not Available

Average Mass

646.818

Monoisotopic Mass

646.371697939

Chemical Formula

C₃₆H₅₄O₁₀

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Key

HLDYLAJAWSKPFZ-HBKAJLBFSA-N

InChI Identifier

InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29-,32+,33-,34-,35+,36+/m0/s1

SMILES

[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

Structure