MiMeDB: Showing metabocard for sec-Butyl methoxypyrazine (MMDBc0033711)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:59:58 UTC

Update Date

2024-09-29 10:50:11 UTC

Metabolite ID

MMDBc0033711

Metabolite Identification

Common Name

sec-Butyl methoxypyrazine

Description

2-Methoxy-3-(1-methylpropyl)pyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 2-Methoxy-3-(1-methylpropyl)pyrazine is a bell, carrot, and earth tasting compound. 2-Methoxy-3-(1-methylpropyl)pyrazine has been detected, but not quantified in, several different foods, such as fenugreeks (Trigonella foenum-graecum), alcoholic beverages, root vegetables, orange bell peppers (Capsicum annuum), and pulses. This could make 2-methoxy-3-(1-methylpropyl)pyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methoxy-3-(1-methylpropyl)pyrazine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methoxy-3-(1-methyl-propyl) pyrazine	HMDB
2-Methoxy-3-(1-methylpropyl)-pyrazine	HMDB
2-Methoxy-3-sec-butylpyrazine	HMDB
2-Sec-butyl-3-methoxy-pyrazine	HMDB
2-Sec-butyl-3-methoxypyrazine	HMDB
2-Sec-butyl-3-methoxypyrazine, 8ci	HMDB
3-Sec-butyl-2-methoxypyrazine	HMDB
FEMA 3433	HMDB
Pyrazine, 2-methoxy, 3-sec-butyl	HMDB
Pyrazine, 3-methoxy-2-(1-methylpropyl)	HMDB

Molecular Formula

C₉H₁₄N₂O

Average Mass

166.2203

Monoisotopic Mass

166.11061308

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3

InChI Key

QMQDJVIJVPEQHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Methoxypyrazines

Alternative Parents

Substituents

Methoxypyrazine
Alkyl aryl ether
Heteroaromatic compound
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Seed	Trigonella foenum-graecum	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant	Root	Daucus carota	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0032933

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010918

KNApSAcK ID

Not Available

Chemspider ID

453664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520098

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for sec-Butyl methoxypyrazine (MMDBc0033711)

MOL for #<Metabolite:0x00007f4705cbaae0>

3D MOL for #<Metabolite:0x00007f4705cbaae0>

3D SDF for #<Metabolite:0x00007f4705cbaae0>

3D-SDF for #<Metabolite:0x00007f4705cbaae0>

PDB for #<Metabolite:0x00007f4705cbaae0>

3D PDB for #<Metabolite:0x00007f4705cbaae0>

SMILES for #<Metabolite:0x00007f4705cbaae0>

INCHI for #<Metabolite:0x00007f4705cbaae0>

Structure for #<Metabolite:0x00007f4705cbaae0>

3D Structure for #<Metabolite:0x00007f4705cbaae0>