Showing Compound 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine (FDB013470)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:44 UTC

Update date

2019-11-26 03:08:29 UTC

Primary ID

FDB013470

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine

Description

2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 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. 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine has been detected, but not quantified in, nuts. This could make 2-(1,2,3,4-tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine.

CAS Number

36806-15-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	25.4 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	0.38	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	29.51 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-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

InChI Identifier

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

InChI Key

MBHUNOHYVYVNIP-UHFFFAOYSA-N

Isomeric SMILES

OCC(O)C(O)CC1=NC(=CN=C1)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

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	Not Available
Melting Point	Mp 168.5-168.8°	DFC
Optical Rotation	[a]D -119 (H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0iki-5690000000-7de1a9cb8141fdba207a	Spectrum
Predicted GC-MS	2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-3000069000-b6aa56b1c19aab248836	Spectrum
Predicted GC-MS	2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine, 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-0094000000-9b8beb6051a1a7ecd87e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tj-3590000000-436a3c6de3538d5be725	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0300-5910000000-469d23587c12b8f90e63	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gvo-1192000000-18f44a14d61f2d078192	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-4790000000-147a36b0fc161d6b906a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gr-9330000000-798c533599f7d519bb0d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1689000000-1107f718f6c859843f9e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fl0-1920000000-06a4af2e484777407160	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kml-4910000000-af2900ef11fc8ade1461	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0059000000-a9dd6fe24ded8c4ad3c3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0699-0491000000-9dadece1e347fd3fc550	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-2900000000-d2f5840fb6931711045c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13468534

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12285901

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34894

CRC / DFC (Dictionary of Food Compounds) ID

JCO92-B:JCO92-B

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 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine (FDB013470)

Structure for FDB013470 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)