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
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
External Links
- PubChem
- 11972398
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Spectra
Record ID | Source | Description | View |
---|---|---|---|
BML01643 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML01654 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML01676 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML01686 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML01696 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML81610 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
BML81611 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
TY000139 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
TY000140 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available