Identification

PhytoHub ID
PHUB000951
Name
Glycyrrhetinic acid 3-O-sulfate-30-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
726.88
Monoisotopic Mass
726.328512973
Chemical Formula
C36H54O13S
IUPAC Name
6-[(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-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
PDPCLPSFPOLUFQ-TYBNYSPSSA-N
InChI Identifier
InChI=1S/C36H54O13S/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)49-50(44,45)46)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(43)48-29-25(40)23(38)24(39)26(47-29)28(41)42/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,44,45,46)/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](OS(O)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.53e-02 g/l
LogS (ALOGPS)
-4.31
LogP (ALOGPS)
2.14
Hydrogen Acceptors
11
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
214.18999999999997
Refractivity
176.55890000000005
Polarizability
76.89068637870523
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.68689879210588
pKa (strongest acidic)
-1.3780089811991596
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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 3-O-sulfate-30-glucuronideratbileC36H54O13S726.328512973 Publications
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