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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:07:37 UTC

Update Date

2023-02-21 17:25:01 UTC

HMDB ID

HMDB0036058

Secondary Accession Numbers

HMDB36058

Metabolite Identification

Common Name

1-Ethyl-1H-pyrrole-2-carboxaldehyde

Description

1-Ethyl-1H-pyrrole-2-carboxaldehyde belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 1-Ethyl-1H-pyrrole-2-carboxaldehyde is a burnt and roasted tasting compound. Based on a literature review very few articles have been published on 1-Ethyl-1H-pyrrole-2-carboxaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Ethyl-1H-pyrrole-2-carbaldehyde	HMDB
1-Ethyl-1H-pyrrole-2-carboxyaldehyde	HMDB
1-Ethyl-2-formyl-1H-pyrrole	HMDB
1-Ethyl-2-formylpyrrole	HMDB

Chemical Formula

C₇H₉NO

Average Molecular Weight

123.1525

Monoisotopic Molecular Weight

123.068413915

IUPAC Name

1-ethyl-1H-pyrrole-2-carbaldehyde

Traditional Name

1-ethylpyrrole-2-carbaldehyde

CAS Registry Number

2167-14-8

SMILES

CCN1C=CC=C1C=O

InChI Identifier

InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3

InChI Key

DVLGEHCERRWDIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-aldehydes

Alternative Parents

Substituents

Aryl-aldehyde
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0036058)
Cytoplasm (HMDB: HMDB0036058)

Source

Exogenous

Food

Food (HMDB: HMDB0036058)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036058)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	204.00 to 206.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	3927 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.793 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.41 g/L	ALOGPS
logP	1.13	ALOGPS
logP	1.27	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	36.92 m³·mol⁻¹	ChemAxon
Polarizability	13.15 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	123.956	31661259
DarkChem	[M-H]-	121.494	31661259
DeepCCS	[M+H]+	125.855	30932474
DeepCCS	[M-H]-	123.778	30932474
DeepCCS	[M-2H]-	159.746	30932474
DeepCCS	[M+Na]+	134.47	30932474
AllCCS	[M+H]+	124.4	32859911
AllCCS	[M+H-H2O]+	119.6	32859911
AllCCS	[M+NH4]+	128.8	32859911
AllCCS	[M+Na]+	130.1	32859911
AllCCS	[M-H]-	123.9	32859911
AllCCS	[M+Na-2H]-	126.0	32859911
AllCCS	[M+HCOO]-	128.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Ethyl-1H-pyrrole-2-carboxaldehyde	CCN1C=CC=C1C=O	1595.0	Standard polar	33892256
1-Ethyl-1H-pyrrole-2-carboxaldehyde	CCN1C=CC=C1C=O	1077.0	Standard non polar	33892256
1-Ethyl-1H-pyrrole-2-carboxaldehyde	CCN1C=CC=C1C=O	1055.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-0095-9300000000-8d6ba720c9abcca4fb7d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 10V, Positive-QTOF	splash10-00di-1900000000-91ee4bdae958b3e392ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 20V, Positive-QTOF	splash10-00dl-9800000000-6344c67be9a7791db542	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 40V, Positive-QTOF	splash10-014l-9000000000-295172522cb6638ba1c8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 10V, Negative-QTOF	splash10-00di-0900000000-d598bdd34378dc458606	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 20V, Negative-QTOF	splash10-00di-8900000000-4a1c422343545ac0cc49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 40V, Negative-QTOF	splash10-0006-9000000000-34c476c301a7a1af8334	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 10V, Positive-QTOF	splash10-006t-9400000000-fa6494c66c77e25e977d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 20V, Positive-QTOF	splash10-000y-9000000000-5e11b27aa78f80c0a59d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 40V, Positive-QTOF	splash10-0006-9000000000-dfdc06a7eeb202eae49b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 10V, Negative-QTOF	splash10-00dl-6900000000-88fdeed398e44bca96a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 20V, Negative-QTOF	splash10-014i-9000000000-474a55c07853d35e49cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-1H-pyrrole-2-carboxaldehyde 40V, Negative-QTOF	splash10-014i-9000000000-c079033912b30e3d0778	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014880

KNApSAcK ID

Not Available

Chemspider ID

503564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

579338

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1593901

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Ethyl-1H-pyrrole-2-carboxaldehyde (HMDB0036058)

MOL for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

3D MOL for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

3D SDF for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

3D-SDF for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

PDB for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

3D PDB for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

SMILES for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

INCHI for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

Structure for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

3D Structure for HMDB0036058 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra