Showing Compound 1-Methylpyrrole (FDB011113)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:28 UTC

Update date

2019-11-26 03:04:34 UTC

Primary ID

FDB011113

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Methylpyrrole

Description

1-Methylpyrrole belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole. 1-Methylpyrrole is a herbal, powerful, and smoky tasting compound. 1-Methylpyrrole has been detected, but not quantified in, corns (Zea mays) and tamarinds (Tamarindus indica). This could make 1-methylpyrrole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Methylpyrrole.

CAS Number

96-54-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Methyl-1H-pyrrole	HMDB
1-Methyl-pyrrole	HMDB
1-Methylpyrrol	HMDB
1-Methylpyrrole	MeSH
1H-Pyrrole, 1-methyl-	biospider
Methylpyrrole	HMDB
N-Methylpyrrol	HMDB
N-methylpyrrol	biospider
N-Methylpyrrole	HMDB
N-methylpyrrole	biospider

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.28	ChemAxon
logS	-1.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	4.93 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	25.71 m³·mol⁻¹	ChemAxon
Polarizability	9.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H7N

IUPAC name

1-methyl-1H-pyrrole

InChI Identifier

InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

InChI Key

OXHNLMTVIGZXSG-UHFFFAOYSA-N

Isomeric SMILES

CN1C=CC=C1

Average Molecular Weight

81.1158

Monoisotopic Molecular Weight

81.057849229

Classification

Description

Belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

N-methylpyrroles

Alternative Parents

Substituents

N-methylpyrrole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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:

Biofluid and excreta:

Feces

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	Bp 112-113°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	1.21	HANSCH,C ET AL. (1995)
Experimental pKa	pKa -2.9	DFC
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.04%; H 8.70%; N 17.27%	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
GC-MS	1-Methylpyrrole, non-derivatized, GC-MS Spectrum	splash10-001l-9000000000-66817af0d2cc99d62d59	Spectrum
GC-MS	1-Methylpyrrole, non-derivatized, GC-MS Spectrum	splash10-001l-9000000000-66817af0d2cc99d62d59	Spectrum
Predicted GC-MS	1-Methylpyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-01eeb3925929d7a2c1ab	Spectrum
Predicted GC-MS	1-Methylpyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0aor-9000000000-d9fd7d383a038d210818	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-a5e9f1997783857484d1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-ddf29c10ee54d93ac7ff	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-3ecfe042a7afd37593e6	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-b3f001d10fa4c35e44b3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-9c22ecccbf72dee391d1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-8228ca6d70f1e0ceadd0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-beed304594970beec6fd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00lr-9000000000-3804c81dd037bb6adb76	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-014i-9000000000-5fca6071f63490cd601b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-3d4dd4fd182d5e3dcae5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-4e904f8f4f434457fe7c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-7a6907cd6bd5074b3aec	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-46bb89aec61b88f29b79	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-389f6a2badc31c3225b0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-a1b573f4e8cb324e0e59	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-001i-9000000000-677f545816a084f645b1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-0159-9000000000-f5efaa51c668770a79c6	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-014i-9000000000-488497a7a34b50e0cd45	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-307cb6030576d389b173	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-14ed23cd44c811fda910	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-3d80dc4a9591fa832ca3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-200eceeead8bda25aaaf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-94fe30d5585bc33974e7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w30-9000000000-c5ed6444ef5329db45be	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7031

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7304

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33113

CRC / DFC (Dictionary of Food Compounds) ID

FZG61-Q:FZG61-Q

EAFUS ID

Not Available

Dr. Duke ID

N-METHYLPYRROLE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

MR3

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1047331

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

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Flavor	Citations
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powerful	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoky	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.