Showing Compound 7-Hydroxy-6-methoxy-alpha-pyrufuran (FDB021212)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:33 UTC

Update date

2019-11-26 03:20:03 UTC

Primary ID

FDB021212

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

7-Hydroxy-6-methoxy-alpha-pyrufuran

Description

7-Hydroxy-6-methoxy-alpha-pyrufuran belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 7-Hydroxy-6-methoxy-alpha-pyrufuran has been detected, but not quantified in, fruits. This could make 7-hydroxy-6-methoxy-alpha-pyrufuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-6-methoxy-alpha-pyrufuran.

CAS Number

167278-45-7

Structure

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

Synonyms

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Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.91	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.04 m³·mol⁻¹	ChemAxon
Polarizability	31.94 Å³	ChemAxon
Number of Rings	3	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

C16H16O7

IUPAC name

3,5,6,10-tetramethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene-4,11-diol

InChI Identifier

InChI=1S/C16H16O7/c1-19-12-8(17)6-5-7-9-13(20-2)10(18)15(21-3)16(22-4)14(9)23-11(7)12/h5-6,17-18H,1-4H3

InChI Key

QPJPNKHHNVCLCF-UHFFFAOYSA-N

Isomeric SMILES

COC1=C2OC3=C(C=CC(O)=C3OC)C2=C(OC)C(O)=C1OC

Average Molecular Weight

320.294

Monoisotopic Molecular Weight

320.089602866

Classification

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzofuran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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 60.00%; H 5.03%; O 34.97%	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-6-methoxy-alpha-pyrufuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-0194000000-9ba20137e7b5095d9bab	Spectrum
Predicted GC-MS	7-Hydroxy-6-methoxy-alpha-pyrufuran, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006t-1006900000-56ee8938079bb7219eb9	Spectrum
Predicted GC-MS	7-Hydroxy-6-methoxy-alpha-pyrufuran, 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-0009000000-493018de3b0f15426c01	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0049000000-674cafab97d109156dbb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00bj-1090000000-9a116b88a5bbef9d23a8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-f028ef986752ef7cc600	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0029000000-0805c10db826f7064044	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059i-2890000000-b93749c6a8bbadfe0e9b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-1b5d680c4b7d05223f19	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0029000000-337cd115cb56324e90f3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05cs-1090000000-a90d58722b63bcac1460	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-95ba69cab2452329bc77	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-95ba69cab2452329bc77	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0390000000-870320f2335648130fa3	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8579144

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10403706

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41295

CRC / DFC (Dictionary of Food Compounds) ID

NNF25-H:NNF26-I

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

Processing...

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-6-methoxy-alpha-pyrufuran (FDB021212)

Structure for FDB021212 (7-Hydroxy-6-methoxy-alpha-pyrufuran)