Bovine Metabolome Database: Showing metabocard for Pyrrole (BMDB0063681)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-02-10 19:46:00 UTC

Update Date

2020-06-04 20:38:29 UTC

BMDB ID

BMDB0063681

Secondary Accession Numbers

BMDB63681

Metabolite Identification

Common Name

Pyrrole

Description

Pyrrole, also known as divinyleneimine or monopyrrole, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review a significant number of articles have been published on Pyrrole.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aza-2,4-cyclopentadiene	ChEBI
Divinyleneimine	ChEBI
Divinylenimine	ChEBI
Imidole	ChEBI
Monopyrrole	ChEBI
Pyrrol	ChEBI
1H-Pyrrole	HMDB
1H-Pyrrole, homopolymer	HMDB
1H-Pyrrole, potassium salt	HMDB
Azole	HMDB
FEMA 3386	HMDB
Indole	HMDB
Polypyrrole	HMDB, MeSH
Pyrolle	HMDB
Pyrrhol	HMDB
Pyrroline	HMDB
Pyrrole	ChEBI
Pyrroles	MeSH

Chemical Formula

C₄H₅N

Average Molecular Weight

67.0892

Monoisotopic Molecular Weight

67.042199165

IUPAC Name

1H-pyrrole

Traditional Name

pyrrole

CAS Registry Number

Not Available

SMILES

N1C=CC=C1

InChI Identifier

InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H

InChI Key

KAESVJOAVNADME-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrrole (CHEBI:19203 )
a pyrrole (CPD-13300 )

Ontology

Status

Expected but not Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.76	ALOGPS
logP	1.05	ChemAxon
logS	0.82	ALOGPS
pKa (Strongest Acidic)	18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	20.82 m³·mol⁻¹	ChemAxon
Polarizability	7.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9000000000-f644c5fdd4d5f9db3117	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-9000000000-510c084e3c928fa514ae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-150b960a1186c02653f7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-3bea04ffb045db51356d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9000000000-bb04398351cbc20c433b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-9b747cfdf2fe46d188ee	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-ac61df56d353d5acb48b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-8777c03f1c46a5fcce9d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-3f070060c5785123e18c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-3f070060c5785123e18c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02tc-9000000000-43982034e7a3a595201a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-e0673bc7e6a6226fb72e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-a3a7192ca6658a081b5b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-9000000000-972ac9fb6e8cbc34f0d3	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-00ko-9000000000-8908fc8793c6501dc2d0	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer