Showing Compound Heliannone A (FDB008368)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:03 UTC

Update date

2020-02-24 19:10:54 UTC

Primary ID

FDB008368

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Heliannone A

Description

Heliannone A belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, heliannone a is considered to be a flavonoid. Heliannone A has been detected, but not quantified in, fats and oils and sunflowers (Helianthus annuus). This could make heliannone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heliannone A.

CAS Number

193411-10-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.44	ALOGPS
logP	3.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.55	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.77 m³·mol⁻¹	ChemAxon
Polarizability	31.72 Å³	ChemAxon
Number of Rings	2	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

C17H16O5

IUPAC name

(2E)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

InChI Identifier

InChI=1S/C17H16O5/c1-21-15-10-8-13(16(20)17(15)22-2)14(19)9-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b9-5+

InChI Key

RURQJVCNVGERHF-WEVVVXLNSA-N

Isomeric SMILES

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

Average Molecular Weight

300.3059

Monoisotopic Molecular Weight

300.099773622

Classification

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Benzoyl
Phenoxy compound
Phenol ether
Styrene
Aryl ketone
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Enone
Vinylogous acid
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120154 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

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 67.99%; H 5.37%; O 26.64%	DFC
Melting Point	Mp 144-146° (synthetic)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Heliannone A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00yr-1971000000-bb359f4a8d4ba3534d58	Spectrum
Predicted GC-MS	Heliannone A, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-4135900000-bd0c240c770e4e2690e3	Spectrum
Predicted GC-MS	Heliannone A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0229000000-cf7228c27e293b082543	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f8a-0943000000-c38fe12f054fc55d50da	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015a-3910000000-f32366dd919faa6a0bf2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0290000000-3958d364ea7ac5f3934f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0490000000-02cb8c08d9f54d6bfc2e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pvr-4940000000-1004ceb4c8ef4310d18b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0109000000-04b79e4e7cad4564861f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0901000000-1a1b4ef41c021b54bf03	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-1920000000-a5d2c89a1563c6d7216e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0190000000-4eeae988ca0210d5db47	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0790000000-b68b18eb0c583d0584ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2970000000-69835a21cdf6487bb3f7	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4512710

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5357345

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31705

CRC / DFC (Dictionary of Food Compounds) ID

CXG60-U:DHH33-W

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00014421

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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Search:

Food	Content Range	Average	Reference

Sunflower	Expected but not quantified	Not Available	KNAPSACK

Showing 1 to 1 of 1 entries

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

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Heliannone A (FDB008368)

Structure for FDB008368 (Heliannone A)