Showing Compound Eugenitin (FDB000588)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:38 UTC

Update date

2020-02-24 19:10:10 UTC

Primary ID

FDB000588

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Eugenitin

Description

Eugenitin belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Eugenitin has been detected, but not quantified in, cloves (Syzygium aromaticum) and herbs and spices. This could make eugenitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Eugenitin.

CAS Number

480-12-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
5-Hydroxy-7-methoxy-2,6-dimethyl-4H-1-benzopyran-4-one	HMDB
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-	biospider
Eugenitin	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.57	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.97	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.59 m³·mol⁻¹	ChemAxon
Polarizability	22.56 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

C12H12O4

IUPAC name

5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one

InChI Identifier

InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3

InChI Key

RGTSAUBIQAKKLC-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC2=C(C(=O)C=C(C)O2)C(O)=C1C

Average Molecular Weight

220.2213

Monoisotopic Molecular Weight

220.073558872

Classification

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

chromones (CHEBI:67491 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 65.45%; H 5.49%; O 29.06%	DFC
Melting Point	Mp 162°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Eugenitin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-0940000000-d9bdf0ebc0d87cb5a120	Spectrum
Predicted GC-MS	Eugenitin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ba-2090000000-9a8604e9515be68e58c5	Spectrum
Predicted GC-MS	Eugenitin, 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	splash10-00di-0090000000-88af1b170bc773d27d77	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0390000000-b8b9ed8693002d6e5366	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0072-1900000000-96dd99845122b2117a92	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-75940eecc799af91da49	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0290000000-5a6dac40186abdcdccc3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dr-3900000000-83dd94f21f5fa86c0ad3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-bb4d7358d100c4deaa15	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-0190000000-5efee543cb94d4b65576	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0991-1900000000-f9b7272014dbd931bc92	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-557d2a052f7d486aca13	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-9d4e5c17e926b5d7c65a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9i-1900000000-aec34c783f83af0ebedb	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

2340764

ChEMBL ID

CHEMBL3104955

KEGG Compound ID

Not Available

Pubchem Compound ID

3083581

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29467

CRC / DFC (Dictionary of Food Compounds) ID

BDZ04-C:BDZ09-H

EAFUS ID

Not Available

Dr. Duke ID

EUGENITINE

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

Food	Content Range	Average	Reference
Food			Reference

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Eugenitin (FDB000588)

Structure for FDB000588 (Eugenitin)