Showing Compound 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid (FDB020140)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:49 UTC

Update date

2019-11-26 03:18:31 UTC

Primary ID

FDB020140

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

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

Description

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid 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-acetic acid has been detected, but not quantified in, green vegetables. This could make 7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic 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-acetic acid.

CAS Number

94356-34-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(7-Hydroxy-2-methyl-4-oxo-4H-chromen-5-yl)acetate	Generator
5-(Carboxymethyl)-7-hydroxy-2-methylchromone	HMDB
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetate	Generator
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid, 9ci	HMDB
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid, 9CI	db_source

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.21	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.4	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	2	ChemAxon
Refractivity	60.4 m³·mol⁻¹	ChemAxon
Polarizability	22.41 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

C12H10O5

IUPAC name

2-(7-hydroxy-2-methyl-4-oxo-4H-chromen-5-yl)acetic acid

InChI Identifier

InChI=1S/C12H10O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h2-3,5,13H,4H2,1H3,(H,15,16)

InChI Key

AWGUDSPRBOCEJK-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(=O)C2=C(O1)C=C(O)C=C2CC(O)=O

Average Molecular Weight

234.2048

Monoisotopic Molecular Weight

234.05282343

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
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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 61.54%; H 4.30%; O 34.16%	DFC
Melting Point	Mp 263.5-265°	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	7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-0930000000-19d52153f33b764b148a	Spectrum
Predicted GC-MS	7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01w0-9164000000-f78b6fd4f092a43ee42e	Spectrum
Predicted GC-MS	7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic 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-acetic 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	splash10-014r-0490000000-9d04f7cd44aa91eab298	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0930000000-3bb670ddaa6c1dc97f39	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-1900000000-5f1239553c9ba7d1a4e4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-0490000000-abfd5ce23c6a9a7cd74c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00li-0590000000-5a8c87cf3d79942a61e8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ks-2920000000-9717f2e2b4544d3eafad	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0790000000-9e9a3b99c47f399282e4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0910000000-3d918b9044fbf6faea91	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0900000000-20821b4c9ae9bd7f2ae5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0940000000-20b3a445e77e849edcf2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0910000000-db91b33c0f7f43628d05	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kk-2900000000-0708006f12e86bc9f678	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

20478900

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

14429402

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40408

CRC / DFC (Dictionary of Food Compounds) ID

MKT72-F:MKT74-H

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-acetic acid (FDB020140)

Structure for FDB020140 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)