ContaminantDB: 6''-Acetylliquiritin

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:57:47 UTC

Update Date

2016-11-09 01:21:08 UTC

Accession Number

CHEM034499

Identification

Common Name

6''-Acetylliquiritin

Class

Small Molecule

Description

6''-Acetylliquiritin is found in herbs and spices. 6''-Acetylliquiritin is a constituent of Glycyrrhiza uralensis (Chinese licorice).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6''-O-Acetylliquiritin	HMDB
{3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl acetic acid	Generator

Chemical Formula

C₂₃H₂₄O₁₀

Average Molecular Mass

460.431 g/mol

Monoisotopic Mass

460.137 g/mol

CAS Registry Number

166531-17-5

IUPAC Name

{3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl acetate

Traditional Name

{3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl acetate

SMILES

CC(=O)OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H24O10/c1-11(24)30-10-19-20(27)21(28)22(29)23(33-19)31-14-5-2-12(3-6-14)17-9-16(26)15-7-4-13(25)8-18(15)32-17/h2-8,17,19-23,25,27-29H,9-10H2,1H3

InChI Key

HKUBLIRXXFRGKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Phenol ether
Phenoxy compound
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Ketone
Polyol
Ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.58 g/L	ALOGPS
logP	0.91	ALOGPS
logP	0.66	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.6 m³·mol⁻¹	ChemAxon
Polarizability	46.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9343400000-56995c17df9d6bfd2291	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-03di-4234009000-f7d6a17c5a85db544088	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	splash10-0bti-1191700000-eed2b79a0d4a9194b54f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-0390100000-e4fb7f4c1240e0bc607a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059i-2930000000-6f80622f6c338c30a469	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9150600000-478065b3378934273c97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9070100000-e90f661165e38606efff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9370000000-458548d46b4213592ec3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-22e434ca523bf3d4737e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0700900000-482681ce5844a4ce8610	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0109000000-a4874eaed1a243cb5a8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000900000-f8d7f943a67d6fc096e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pa-0900400000-5ce26f0c98a758e5a4c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0902000000-e9c424092fbea4da27c0	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

HMDB0041385

FooDB ID

FDB021317

Phenol Explorer ID

Not Available

KNApSAcK ID

C00032671

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131753130

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.

6''-Acetylliquiritin (CHEM034499)

Structure for CHEM034499: 6''-Acetylliquiritin