Showing Compound Deoxyfructosazine (FDB018101)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:30 UTC

Update date

2017-04-03 22:04:30 UTC

Primary ID

FDB018101

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Deoxyfructosazine

Description

Deoxyfructosazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review very few articles have been published on Deoxyfructosazine.

CAS Number

95-01-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(1,2,3,4-Tetrahydroxybutyl)-5-(2,3,4-trihydroxybutyl)pyrazine	HMDB
2-(1,2,3,4-Tetrahydroxybutyl)-5-(2,3,4-trihydroxybutyl)pyrazine; D-arabino-D-erythro-form	db_source
D-arabino-D-erythro-Form	HMDB
Deoxyfructosazine	db_source

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	22.4 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.92 m³·mol⁻¹	ChemAxon
Polarizability	30.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H20N2O7

IUPAC name

1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

InChI Identifier

InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2

InChI Key

FBDICDJCXVZLIP-UHFFFAOYSA-N

Isomeric SMILES

OCC(O)C(O)CC1=CN=C(C=N1)C(O)C(O)C(O)CO

Average Molecular Weight

304.2964

Monoisotopic Molecular Weight

304.127051004

Classification

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Pyrazine
Sugar alcohol
Heteroaromatic compound
Secondary alcohol
Polyol
Azacycle
Aromatic alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

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	Not Available
Melting Point	Mp 161-162° (157-158°)	DFC
Optical Rotation	[a]23.5D -79.8 (c, 0.2 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Deoxyfructosazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0iki-5690000000-e077d2dda4b6ee1f1d2d	Spectrum
Predicted GC-MS	Deoxyfructosazine, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-3000069000-b6aa56b1c19aab248836	Spectrum
Predicted GC-MS	Deoxyfructosazine, 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	splash10-052r-0094000000-b14d5fc31170f2b23ad6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tj-3590000000-5496bc8f37fa2abb1c15	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0300-5910000000-ffebb44993a118840b7f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gvo-1192000000-38825e095b7e08732ca2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-4790000000-7e7e9a79efa85cd9501a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gr-9330000000-cd3b556b4fa1bc0a8b00	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0059000000-319149a05b96040c3297	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ap0-0493000000-12b05a683ef93a788b59	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0092-3910000000-b6ff257b526501dd29e9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1497000000-f24ff73c89bf34700005	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fl0-1900000000-3108aeae96edf7aa5803	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zml-3910000000-a4a752713d6f3f74f332	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

284358

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

321247

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38696

CRC / DFC (Dictionary of Food Compounds) ID

JCO94-D:LFO24-Z

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 Deoxyfructosazine (FDB018101)

Structure for FDB018101 (Deoxyfructosazine)