ContaminantDB: Licoriphenone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:56:25 UTC

Update Date

2016-11-09 01:18:49 UTC

Accession Number

CHEM029115

Identification

Common Name

Licoriphenone

Class

Small Molecule

Description

Licoriphenone is found in alcoholic beverages. Licoriphenone is a constituent of licorice (Glycyrrhiza sp.)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₆

Average Molecular Mass

372.412 g/mol

Monoisotopic Mass

372.157 g/mol

CAS Registry Number

129280-36-0

IUPAC Name

1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one

Traditional Name

1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]ethanone

SMILES

COC1=C(CC=C(C)C)C(OC)=C(CC(=O)C2=C(O)C=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C21H24O6/c1-12(2)5-7-15-20(26-3)11-19(25)16(21(15)27-4)10-18(24)14-8-6-13(22)9-17(14)23/h5-6,8-9,11,22-23,25H,7,10H2,1-4H3

InChI Key

LXLBPEZCZLGOGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Alkyl-phenylketone
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Phenylketone
Anisole
Methoxybenzene
Benzoyl
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.35	ALOGPS
logP	4.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.29 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1944000000-4f809bfa9008eead172a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0089-1171090000-af8fe93cc2a2c782dd15	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0119000000-1966732b4ec0c275b45e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2933000000-5bfeee04ea47d280bd1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-5930000000-c4b8d5e427daf0810cf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0109000000-44c5418ae8e29bc45172	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kmi-0239000000-119b2069d9d89adea66e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-1922000000-924eb0c7d3a03f6dc897	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-83e20e887c0b205f3f32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0943000000-6fb9678cd6a1726d11ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbi-1898000000-61f1883e1494bde1c891	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0029000000-ce24e62b51ea205a6a28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ri-1943000000-6ff4e3ad0ca42521d8e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-2941000000-540baad922303830cc6e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0035182

FooDB ID

FDB013824

Phenol Explorer ID

Not Available

KNApSAcK ID

C00033113

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

10211376

ChEBI ID

175788

PubChem Compound ID

21591149

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Licoriphenone (CHEM029115)

Structure for CHEM029115: Licoriphenone