Identification

PhytoHub ID
PHUB000171
Name
Glycyrrhizin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
822.942
Monoisotopic Mass
822.403785916
Chemical Formula
C42H62O16
IUPAC Name
glycyrrhizin
InChI Key
LPLVUJXQOOQHMX-QWBHMCJMSA-N
InChI Identifier
InChI=1S/C42H62O16/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)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/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@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.45e-02 g/l
LogS (ALOGPS)
-4.18
LogP (ALOGPS)
2.78
Hydrogen Acceptors
16
Hydrogen Donors
8
Rotatable Bond Count
7
Polar Surface Area
267.03999999999996
Refractivity
198.82990000000012
Polarizability
86.35048797222835
Formal Charge
0
Physiological Charge
-3
pKa (strongest basic)
-3.731980846359378
pKa (strongest acidic)
2.961005004154196
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

Record IDSourceDescriptionView
KO000898MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000899MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000900MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000901MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000902MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO002999MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO003000MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO003001MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO003002MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO003003MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
PR100137MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100258MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100559MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100560MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PR100681MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100682MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PS023801ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS023802ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS023803ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS023804ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS023805ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS023806ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS023807ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS023808ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS023809ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS023810ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS023811ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS023812ReSpectN/A Spectrum - 60, [M-H]-View Spectra
PS044001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS044002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS044003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS044004ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS044005ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS044006ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS044007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS044008ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS044009ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS044010ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS044011ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS044012ReSpectN/A Spectrum - 60, [M-H]-View Spectra
TY000021MassBankLC-ESI-ITTOF Spectrum - -, [M-H]-View Spectra

Food Sources

NameGroup
LiquoriceConfectioneries and desserts PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Glycyrrhizin Glycyrrhetinic acidhuman ratbile, plasma, urineC30H46O4470.339609961 Publications
Glycyrrhizin Glycyrrhetinic acid 3-O-glucuronidehuman ratbile, plasma, urineC36H54O10646.371697939 Publications
Glycyrrhizin Glycyrrhetinic acid 30-O-glucuronideratbileC36H54O10646.371697939 Publications
Glycyrrhizin Glycyrrhetinic acid 3-O-sulfatehuman ratbile, plasma, urineC30H46O7S550.296424995 Publications
Glycyrrhizin Glycyrrhetinic acid 3-O-sulfate-30-glucuronideratbileC36H54O13S726.328512973 Publications
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