Showing Compound 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid (FDB015217)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:43 UTC

Update date

2019-11-26 03:11:18 UTC

Primary ID

FDB015217

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid

Description

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid, also known as 7-hydroxy-2-methyl-4-oxo-4H-chromene-5-carboxylate, belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid has been detected, but not quantified in, green vegetables. This could make 7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	1.34 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.23	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.34 m³·mol⁻¹	ChemAxon
Polarizability	20.69 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

C11H8O5

IUPAC name

7-hydroxy-2-methyl-4-oxo-4H-chromene-5-carboxylic acid

InChI Identifier

InChI=1S/C11H8O5/c1-5-2-8(13)10-7(11(14)15)3-6(12)4-9(10)16-5/h2-4,12H,1H3,(H,14,15)

InChI Key

ZCNVIPLKMDPDHM-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(=O)C2=C(C=C(O)C=C2O1)C(O)=O

Average Molecular Weight

220.1782

Monoisotopic Molecular Weight

220.037173366

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
Hydroxybenzoic acid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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 60.01%; H 3.66%; O 36.33%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fi0-1970000000-60ea2013d75503c81f6c	Spectrum
Predicted GC-MS	7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-8094000000-f6ef458f250b4cc7a85d	Spectrum
Predicted GC-MS	7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid, 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-0390000000-f8128698d10ecc6fbc34	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0950000000-07e612ac07575cd7e9ba	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-0900000000-24a0f86ba7b0bb6bfd3b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0390000000-5dab99c3ae9805e83726	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-0950000000-fcb3d0949e1009ff5802	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002r-3900000000-84f6cee8916d5c461ff8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-7774c04d84d1e43b1833	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-0090000000-9dfa7e71b4ce9532affb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fsr-1900000000-ad9e5465f0f3f9c57084	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0490000000-159a7e59ad59891998a1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0910000000-c72ea62f35880eadce7a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-017s-2900000000-d7101d93f147ac2f8a57	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4474940

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5315688

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36346

CRC / DFC (Dictionary of Food Compounds) ID

JYS31-A:JYS31-A

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

No data available in table

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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 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid (FDB015217)

Structure for FDB015217 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)