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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 17:32:15 UTC

Update Date

2023-02-21 17:19:07 UTC

HMDB ID

HMDB0029722

Secondary Accession Numbers

HMDB29722

Metabolite Identification

Common Name

1,2,5-Trimethyl-1H-pyrrole

Description

1,2,5-Trimethyl-1H-pyrrole, also known as pyrrole, 1,2,5-trimethyl, belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole. Based on a literature review very few articles have been published on 1,2,5-Trimethyl-1H-pyrrole.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pyrrole, 1,2,5-trimethyl	HMDB

Chemical Formula

C₇H₁₁N

Average Molecular Weight

109.1689

Monoisotopic Molecular Weight

109.089149357

IUPAC Name

1,2,5-trimethyl-1H-pyrrole

Traditional Name

1,2,5-trimethylpyrrole

CAS Registry Number

930-87-0

SMILES

CN1C(C)=CC=C1C

InChI Identifier

InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3

InChI Key

YRABRACUKBOTKB-UHFFFAOYSA-N

Chemical Taxonomy

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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029722)
Cytoplasm (HMDB: HMDB0029722)

Source

Endogenous

Endogenous (HMDB: HMDB0029722)

Exogenous

Food

Food (HMDB: HMDB0029722)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	171.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	770.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.38 g/L	ALOGPS
logP	1.73	ALOGPS
logP	1.68	ChemAxon
logS	-1.9	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	36.01 m³·mol⁻¹	ChemAxon
Polarizability	13.39 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]+	120.991	31661259
DarkChem	[M-H]-	118.994	31661259
DeepCCS	[M+H]+	122.247	30932474
DeepCCS	[M-H]-	120.003	30932474
DeepCCS	[M-2H]-	156.048	30932474
DeepCCS	[M+Na]+	130.906	30932474
AllCCS	[M+H]+	118.2	32859911
AllCCS	[M+H-H2O]+	113.2	32859911
AllCCS	[M+NH4]+	122.9	32859911
AllCCS	[M+Na]+	124.2	32859911
AllCCS	[M-H]-	120.0	32859911
AllCCS	[M+Na-2H]-	122.5	32859911
AllCCS	[M+HCOO]-	125.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,5-Trimethyl-1H-pyrrole	CN1C(C)=CC=C1C	1289.3	Standard polar	33892256
1,2,5-Trimethyl-1H-pyrrole	CN1C(C)=CC=C1C	976.4	Standard non polar	33892256
1,2,5-Trimethyl-1H-pyrrole	CN1C(C)=CC=C1C	950.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole EI-B (Non-derivatized)	splash10-0a4i-4900000000-7284da94153af861ab23	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole EI-B (Non-derivatized)	splash10-0a4i-4900000000-7284da94153af861ab23	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8900000000-57299a2cb62dc1e4e9a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 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 - 1,2,5-Trimethyl-1H-pyrrole 10V, Positive-QTOF	splash10-03di-0900000000-33189786545276213772	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 20V, Positive-QTOF	splash10-03di-2900000000-643a4b53f9a8435e62c9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 40V, Positive-QTOF	splash10-0uxu-9000000000-338b03b17c95b9fc15d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 10V, Negative-QTOF	splash10-0a4i-0900000000-d7986201026a57cba604	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 20V, Negative-QTOF	splash10-0a4i-1900000000-02d1b71caf84a25cc958	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 40V, Negative-QTOF	splash10-0006-9000000000-4711b924afc687d6014f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 10V, Positive-QTOF	splash10-03di-5900000000-ab9f6051db2c29dd1438	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 20V, Positive-QTOF	splash10-0gz9-9200000000-3da45a0396d2ca6c4c47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 40V, Positive-QTOF	splash10-0zfr-9000000000-de5aa8e803533faf371b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 10V, Negative-QTOF	splash10-0a4i-2900000000-265d3fa2274a41baf418	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 20V, Negative-QTOF	splash10-0a4i-0900000000-aef709c65042c3308186	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,5-Trimethyl-1H-pyrrole 40V, Negative-QTOF	splash10-0zfr-9500000000-d6d7027feb70132a5686	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB000916

KNApSAcK ID

Not Available

Chemspider ID

63445

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70260

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1144921

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 1,2,5-Trimethyl-1H-pyrrole (HMDB0029722)

MOL for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

3D MOL for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

3D SDF for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

3D-SDF for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

PDB for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

3D PDB for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

SMILES for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

INCHI for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

Structure for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

3D Structure for HMDB0029722 (1,2,5-Trimethyl-1H-pyrrole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra