Identification

PhytoHub ID
PHUB000170
Name
Glycyrrhetinic acid
Synonyms
  • Glycyrrhetic acid
  • Glycyrrhetic acid (alpha-)
  • Glycyrrhetin
CAS Number
Not Available
Average Mass
470.694
Monoisotopic Mass
470.339609961
Chemical Formula
C30H46O4
IUPAC Name
jintan
InChI Key
MPDGHEJMBKOTSU-YKLVYJNSSA-N
InChI Identifier
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/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(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.72e-03 g/l
LogS (ALOGPS)
-5.44
LogP (ALOGPS)
5.45
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
74.6
Refractivity
134.2685
Polarizability
55.22401110526397
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.8351069321304386
pKa (strongest acidic)
4.444331881347185
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Precursor Taxonomy

PrecursorFamilyClassSub-class
GlycyrrhizinTerpenoidsTriterpenoidsSaponinsShow Precursor

Spectra

Record IDSourceDescriptionView
BML00475MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00484MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00501MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00509MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00517MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML81160MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81161MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
KO000933MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000934MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000935MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000936MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000937MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO003034MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO003035MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO003036MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO003037MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO003038MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO008978MassBankLC-ESI-IT Spectrum - 0.90, unspecifiedView Spectra
KO008979MassBankLC-ESI-IT Spectrum - 0.90/0.80, unspecifiedView Spectra
KO008980MassBankLC-ESI-IT Spectrum - 0.90/0.80, unspecifiedView Spectra
KO008981MassBankLC-ESI-IT Spectrum - 0.90/0.85, unspecifiedView Spectra
KO008982MassBankLC-ESI-IT Spectrum - 0.90/0.65, unspecifiedView Spectra
KO008983MassBankLC-ESI-IT Spectrum - 0.90/0.60, unspecifiedView Spectra
KO008984MassBankLC-ESI-IT Spectrum - 0.70/0.60, unspecifiedView Spectra
KO008985MassBankLC-ESI-IT Spectrum - 0.80/0.50, unspecifiedView Spectra
WA001651MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA001652MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA001653MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA001654MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA001655MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra

Food Sources

PrecursorFood SourceFood Source Group
GlycyrrhizinLiquoriceConfectioneries and desserts PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Glycyrrhizin Glycyrrhetinic acidhuman ratbile, plasma, urineC30H46O4470.339609961 Publications
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