Showing Compound 5,7-Dihydroxy-4H-1-benzopyran-4-one (FDB010936)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:22 UTC

Update date

2019-11-26 03:04:20 UTC

Primary ID

FDB010936

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5,7-Dihydroxy-4H-1-benzopyran-4-one

Description

5,7-Dihydroxy-4H-1-benzopyran-4-one belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 5,7-Dihydroxy-4H-1-benzopyran-4-one has been detected, but not quantified in, nuts and peanuts (Arachis hypogaea). This could make 5,7-dihydroxy-4H-1-benzopyran-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7-Dihydroxy-4H-1-benzopyran-4-one.

CAS Number

31721-94-5

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
5,7-Dihydroxy-4-chromone	HMDB
4H-1-Benzopyran-4-one, 5,7-dihydroxy-	biospider
5,7-Dihydroxychromone	db_source

Predicted Properties

Property	Value	Source
Water Solubility	4.67 g/L	ALOGPS
logP	1.33	ALOGPS
logP	1.71	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.25 m³·mol⁻¹	ChemAxon
Polarizability	16.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H6O4

IUPAC name

5,7-dihydroxy-4H-chromen-4-one

InChI Identifier

InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H

InChI Key

NYCXYKOXLNBYID-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC(O)=C2C(=O)C=COC2=C1

Average Molecular Weight

178.1415

Monoisotopic Molecular Weight

178.02660868

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-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

chromones (CHEBI:2007 )

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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 60.68%; H 3.39%; O 35.92%	DFC
Melting Point	Mp 272-273°	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	5,7-Dihydroxy-4H-1-benzopyran-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fbi-0900000000-0e015842f454aa0638c0	Spectrum
Predicted GC-MS	5,7-Dihydroxy-4H-1-benzopyran-4-one, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-5092000000-da38f37aa25e8f7acd22	Spectrum
Predicted GC-MS	5,7-Dihydroxy-4H-1-benzopyran-4-one, 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	splash10-004i-0900000000-09c4b2c72dc5397e3945	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-82245dd5a7d55f4b98d5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0j4i-5900000000-1fcc1aabfa0c3c154e4e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-356b9d14818ca0075682	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-2ad0d1c422297e701ee5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ugi-6900000000-bef39397b77521da9117	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-268d2373aed653cef90c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-268d2373aed653cef90c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-6900000000-b24f7e4e93c22b6c5b8d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-0c76ac6afb0914fb6c47	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-0c76ac6afb0914fb6c47	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9600000000-5d8503d7877669a23f8a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4444712

ChEMBL ID

Not Available

KEGG Compound ID

C09001

Pubchem Compound ID

5281343

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32950

CRC / DFC (Dictionary of Food Compounds) ID

FWM90-H:FWM90-H

EAFUS ID

Not Available

Dr. Duke ID

5,7-DIHYDROXYCHROMONE

BIGG ID

Not Available

KNApSAcK ID

C00002422

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

Descriptor	ID	Definition	Reference
Anti bacterial	33282	An agent that inhibits the growth of or destroys bacteria, playing a crucial role in preventing and treating infections. Therapeutically, it is used to combat bacterial infections, with key medical applications including treating pneumonia, tuberculosis, and skin infections, as well as preventing surgical site infections and sepsis.	DUKE
Anti feedant		A substance that inhibits normal feeding behavior, found in certain plants, deterring insects and animals from consuming them. Its therapeutic applications include pest control, while key medical uses involve managing insect-borne diseases and reducing crop damage.	DUKE
Herbicide	24527	A chemical agent that kills or inhibits plant growth, used in agriculture to control weeds and pests. It has no direct biological role or therapeutic applications in human medicine, but its development has led to the creation of related compounds with potential medical uses, such as anticancer agents.	DUKE
Pesticide	25944	An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections.	DUKE