Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:08:37 UTC

Update Date

2023-02-21 17:28:21 UTC

HMDB ID

HMDB0040582

Secondary Accession Numbers

HMDB40582

Metabolite Identification

Common Name

1-Methyl-2-pyrrolecarboxaldehyde

Description

1-Methyl-2-pyrrolecarboxaldehyde 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-Methyl-2-pyrrolecarboxaldehyde has been detected, but not quantified in, asparagus (Asparagus officinalis). This could make 1-methyl-2-pyrrolecarboxaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Methyl-2-pyrrolecarboxaldehyde.

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-Methyl-1H-pyrrole-2-carbaldehyde	HMDB
1-Methyl-1H-pyrrole-2-carboxaldehyde	HMDB
1-Methyl-2-formylpyrrole	HMDB
1-Methyl-2-pyrrolaldehyde	HMDB
1-Methyl-pyrrole-2-carboxaldehyde	HMDB
1-Methylformylpyrrole	HMDB
1-Methylpyrrole-2-carbaldehyde	HMDB
1-Methylpyrrole-2-carboxaldehyde	HMDB
1-Methylpyrrole-2-carboxyaldehyde	HMDB
2-Formyl-1-methylpyrrole	HMDB
N-Methyl-2-formylpyrrole	HMDB
N-Methyl-2-pyrrolecarboxaldehyde	HMDB
N-Methylpyrrole-2-aldehyde	HMDB
N-Methylpyrrole-2-carboxaldehyde	HMDB
N-Methylpyrrole-2-carboxy aldehyde	HMDB
1-Methyl-2-pyrrolecarboxaldehyde	MeSH

Chemical Formula

C₆H₇NO

Average Molecular Weight

109.1259

Monoisotopic Molecular Weight

109.052763851

IUPAC Name

1-methyl-1H-pyrrole-2-carbaldehyde

Traditional Name

1-methylpyrrole-2-carbaldehyde

CAS Registry Number

1192-58-1

SMILES

CN1C=CC=C1C=O

InChI Identifier

InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3

InChI Key

OUKQTRFCDKSEPL-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
N-methylpyrrole
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040582)
Cytoplasm (HMDB: HMDB0040582)

Source

Exogenous

Exogenous (HMDB: HMDB0040582)

Food

Food (HMDB: HMDB0040582)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040582)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	87.00 to 90.00 °C. @ 22.00 mm Hg	The Good Scents Company Information System
Water Solubility	11560 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.166 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.77 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.91	ChemAxon
logS	-1.8	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	1	ChemAxon
Refractivity	32.18 m³·mol⁻¹	ChemAxon
Polarizability	11.29 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]+	119.317	31661259
DarkChem	[M-H]-	116.471	31661259
DeepCCS	[M+H]+	122.8	30932474
DeepCCS	[M-H]-	120.856	30932474
DeepCCS	[M-2H]-	156.268	30932474
DeepCCS	[M+Na]+	130.792	30932474
AllCCS	[M+H]+	120.9	32859911
AllCCS	[M+H-H2O]+	115.9	32859911
AllCCS	[M+NH4]+	125.5	32859911
AllCCS	[M+Na]+	126.8	32859911
AllCCS	[M-H]-	119.0	32859911
AllCCS	[M+Na-2H]-	121.5	32859911
AllCCS	[M+HCOO]-	124.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.03 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1662 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1641.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	494.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	169.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	330.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	469.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	551.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	637.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1045.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	250.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1117.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	565.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	486.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	116.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methyl-2-pyrrolecarboxaldehyde	CN1C=CC=C1C=O	1634.0	Standard polar	33892256
1-Methyl-2-pyrrolecarboxaldehyde	CN1C=CC=C1C=O	973.9	Standard non polar	33892256
1-Methyl-2-pyrrolecarboxaldehyde	CN1C=CC=C1C=O	991.8	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-Methyl-2-pyrrolecarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9400000000-03e525543d6579802b07	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 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-Methyl-2-pyrrolecarboxaldehyde 10V, Positive-QTOF	splash10-03di-0900000000-56a1f2dfacd50e29db71	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 20V, Positive-QTOF	splash10-03di-1900000000-614a85dd72c42fa52f78	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 40V, Positive-QTOF	splash10-00kf-9000000000-eec3b31c218e4f59eb86	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 10V, Negative-QTOF	splash10-0a4i-0900000000-b52d3526afdaa6946f00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 20V, Negative-QTOF	splash10-0a4i-1900000000-0736d8d7f15b92eb7140	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 40V, Negative-QTOF	splash10-0udl-9000000000-84a62d1be8ab00a7bd06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 10V, Negative-QTOF	splash10-0a59-4900000000-96398c680168c3451583	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 20V, Negative-QTOF	splash10-053r-9400000000-78306181d351d013933a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 40V, Negative-QTOF	splash10-0uyi-9000000000-d94717b3c27f854c67bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 10V, Positive-QTOF	splash10-001i-9100000000-44249dc2ac81c0b69824	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 20V, Positive-QTOF	splash10-001i-9000000000-9b03cbaedaa8c527c181	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-pyrrolecarboxaldehyde 40V, Positive-QTOF	splash10-001l-9000000000-908f2333183530869baf	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020364

KNApSAcK ID

Not Available

Chemspider ID

13848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14504

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1155091

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-Methyl-2-pyrrolecarboxaldehyde (HMDB0040582)

MOL for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

3D MOL for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

3D SDF for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

3D-SDF for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

PDB for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

3D PDB for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

SMILES for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

INCHI for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

Structure for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

3D Structure for HMDB0040582 (1-Methyl-2-pyrrolecarboxaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra