precursor

Showing entry for Liquiritin

Identification

PhytoHub ID
PHUB000385
Name
Liquiritin
Synonyms
  • Liquiritigenin 4'-O-glucoside
CAS Number
Not Available
Average Mass
418.398
Monoisotopic Mass
418.126382288
Chemical Formula
C21H22O9
IUPAC Name
liquiritin
InChI Key
DEMKZLAVQYISIA-UZQFATADSA-N
InChI Identifier
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19+,20-,21-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
9.79e-01 g/l
LogS (ALOGPS)
-2.63
LogP (ALOGPS)
0.43
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
145.91000000000003
Refractivity
101.45330000000001
Polarizability
41.96869803154022
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092343686494
pKa (strongest acidic)
7.79795829496719
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Spectra

Record IDSourceDescriptionView
BML01643MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01654MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01676MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01686MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01696MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML81610MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81611MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
TY000139MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000140MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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