Showing Compound Liquiritin rhamnoside (FDB016563)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:30 UTC

Update date

2019-11-26 03:13:28 UTC

Primary ID

FDB016563

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Liquiritin rhamnoside

Description

4',7-dihydroxyflavanone belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. Based on a literature review a significant number of articles have been published on 4',7-dihydroxyflavanone.

CAS Number

31512-05-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.49	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.31 m³·mol⁻¹	ChemAxon
Polarizability	26.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H12O4

IUPAC name

7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

InChI Identifier

InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2

InChI Key

FURUXTVZLHCCNA-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2

Average Molecular Weight

256.257

Monoisotopic Molecular Weight

256.073558866

Classification

Description

Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Chromone
Chromane
1-benzopyran
Benzopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a flavanone (CPD-3061 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 57.44%; H 5.71%; O 36.84%	DFC
Melting Point	Mp 131°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Liquiritigenin, non-derivatized, GC-MS Spectrum	splash10-002b-2933100000-ddf80ac4039ce216eb0e	Spectrum
GC-MS	Liquiritigenin, non-derivatized, GC-MS Spectrum	splash10-002b-1933100000-8647d225fcee75be2251	Spectrum
GC-MS	Liquiritigenin, non-derivatized, GC-MS Spectrum	splash10-004l-0910000000-63a750e75f49ab2a1ad8	Spectrum
GC-MS	Liquiritigenin, non-derivatized, GC-MS Spectrum	splash10-002b-2933100000-ddf80ac4039ce216eb0e	Spectrum
GC-MS	Liquiritigenin, non-derivatized, GC-MS Spectrum	splash10-002b-1933100000-8647d225fcee75be2251	Spectrum
GC-MS	Liquiritigenin, non-derivatized, GC-MS Spectrum	splash10-004l-0910000000-63a750e75f49ab2a1ad8	Spectrum
Predicted GC-MS	Liquiritigenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06vr-1290000000-473372a9cbd8aa299c8c	Spectrum
Predicted GC-MS	Liquiritigenin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00b9-7639000000-bae8693dac55f48b7a98	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-000i-0920000000-99358bcec35e8da3ac55	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-001i-0900000000-7c2a4142ad7ac925ab96	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000j-0970000000-57e6609f1e3db56fd859	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-0920000000-99358bcec35e8da3ac55	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-1930000000-d1162e6450775d0179ab	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0290000000-76d8588c0ed0a8f5ce31	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-0980000000-08a11004d141f30638f7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00y1-5910000000-e60e52225f16ed4919a7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-2325ae9643ac32fd23f9	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1290000000-bd14bd382f234c971725	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-6930000000-2c9eaa5bfc05499d0bc4	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-74e7833e04a924835b1e	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0790000000-f21efeafedd047dfaebd	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-dbd38546a036e6ece955	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-95fde3556f3ac1e6ef94	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052s-0940000000-0080393a0c361f79939d	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-3eb17350877e96e50caa	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

BFK34-C:KRN66-D

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Liquiritin rhamnoside (FDB016563)

Structure for FDB016563 (Liquiritin rhamnoside)