Identification

PhytoHub ID
PHUB000949
Name
Glycyrrhetinic acid 30-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
646.818
Monoisotopic Mass
646.371697939
Chemical Formula
C36H54O10
IUPAC Name
6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
PCQOITPWNKCXLU-TYBNYSPSSA-N
InChI Identifier
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)38)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(44)46-29-25(41)23(39)24(40)26(45-29)28(42)43/h16,19,21-27,29,38-41H,8-15,17H2,1-7H3,(H,42,43)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1
SMILES
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.06e-02 g/l
LogS (ALOGPS)
-4.79
LogP (ALOGPS)
3.73
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
170.82
Refractivity
166.56710000000004
Polarizability
70.8639555904426
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.8350448889648997
pKa (strongest acidic)
3.462393035706764
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Precursor Taxonomy

PrecursorFamilyClassSub-class
GlycyrrhizinTerpenoidsTriterpenoidsSaponinsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
GlycyrrhizinLiquoriceConfectioneries and desserts PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Glycyrrhizin Glycyrrhetinic acid 30-O-glucuronideratbileC36H54O10646.371697939 Publications
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