Showing Compound D-1,5-Anhydrofructose (FDB021549)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:46 UTC

Update date

2019-11-26 03:20:32 UTC

Primary ID

FDB021549

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

D-1,5-Anhydrofructose

Description

D-1,5-Anhydrofructose belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. D-1,5-Anhydrofructose has been detected, but not quantified in, fruits. This could make D-1,5-anhydrofructose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on D-1,5-Anhydrofructose.

CAS Number

75414-43-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,5-anhydro-D-Fructose	HMDB
1,5-Anhydro-D-fructose	biospider
1,5-Anhydrofructose	HMDB
15-anhydro-D-FRUCTOSE	HMDB
15-ANHYDRO-D-FRUCTOSE	biospider
1:5-anhydro-D-Fructose	HMDB
1:5-Anhydro-D-fructose	HMDB
D-Fructose, 1:5-anhydro-	biospider

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	965 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	0.77	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.05 m³·mol⁻¹	ChemAxon
Polarizability	14.77 Å³	ChemAxon
Number of Rings	1	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

C6H10O5

IUPAC name

4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one

InChI Identifier

InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2

InChI Key

OCLOLUFOLJIQDC-UHFFFAOYSA-N

Isomeric SMILES

OCC1OCC(=O)C(O)C1O

Average Molecular Weight

162.1406

Monoisotopic Molecular Weight

162.05282343

Classification

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (15-ANHYDRO-D-FRUCTOSE )

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 44.45%; H 6.22%; O 49.34%	DFC
Melting Point	Mp 107-112°	DFC
Optical Rotation	[a]20D -32.9 (c, 0.86 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	D-1,5-Anhydrofructose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9400000000-6a2c86d0cbf668aaa216	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0l90-7679000000-3923b2f90f522329a8b4	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_3_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_3_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_3_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-1,5-Anhydrofructose, TMS_3_7, 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	splash10-03di-0900000000-cbe44c73ecfc238d255e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01r2-2900000000-f11ae6616ad28f125f1f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i0-9200000000-598cdf214a959b4a72dd	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-4b04da39ac4457064187	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kc-5900000000-fdc01e18caf26a201fd0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9100000000-17bf9cfa9059c522cc05	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-1900000000-02ae91769dbc165f3018	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-0b24953b8d41b06d7763	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9000000000-9d49bc1adeb9e85ce426	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-ef775adc910ef296b118	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9300000000-d16a00537ef6bdc9a3e4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-3c4b071f6d1101854b40	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11479177

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

14299935

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41561

CRC / DFC (Dictionary of Food Compounds) ID

NZX02-Q:NZX03-R

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 D-1,5-Anhydrofructose (FDB021549)

Structure for FDB021549 (D-1,5-Anhydrofructose)