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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 18:16:02 UTC

Update Date

2023-02-21 17:23:22 UTC

HMDB ID

HMDB0033529

Secondary Accession Numbers

HMDB33529

Metabolite Identification

Common Name

(+)-2,3-Dihydro-3-methyl-1H-pyrrole

Description

(+)-2,3-Dihydro-3-methyl-1H-pyrrole belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms (+)-2,3-Dihydro-3-methyl-1H-pyrrole has been detected, but not quantified in, herbs and spices. This could make (+)-2,3-dihydro-3-methyl-1H-pyrrole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-2,3-Dihydro-3-methyl-1H-pyrrole.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅H₉N

Average Molecular Weight

83.1317

Monoisotopic Molecular Weight

83.073499293

IUPAC Name

3-methyl-2,3-dihydro-1H-pyrrole

Traditional Name

3-methyl-2,3-dihydro-1H-pyrrole

CAS Registry Number

Not Available

SMILES

CC1CNC=C1

InChI Identifier

InChI=1S/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3

InChI Key

VLBGIFUKQYTZCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolines

Sub Class

Not Available

Direct Parent

Pyrrolines

Alternative Parents

Substituents

Pyrroline
Allylamine
Azacycle
Secondary amine
Enamine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033529)
Cytoplasm (HMDB: HMDB0033529)

Herbs and Spices (FooDB: FOOD00866)

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	154 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.59	ChemAxon
logS	0.27	ALOGPS
pKa (Strongest Basic)	10.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.8 m³·mol⁻¹	ChemAxon
Polarizability	9.75 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]+	115.205	31661259
DarkChem	[M-H]-	109.258	31661259
DeepCCS	[M+H]+	123.482	30932474
DeepCCS	[M-H]-	121.354	30932474
DeepCCS	[M-2H]-	157.168	30932474
DeepCCS	[M+Na]+	131.63	30932474
AllCCS	[M+H]+	114.5	32859911
AllCCS	[M+H-H2O]+	109.2	32859911
AllCCS	[M+NH4]+	119.4	32859911
AllCCS	[M+Na]+	120.8	32859911
AllCCS	[M-H]-	120.3	32859911
AllCCS	[M+Na-2H]-	124.1	32859911
AllCCS	[M+HCOO]-	128.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-2,3-Dihydro-3-methyl-1H-pyrrole	CC1CNC=C1	1238.7	Standard polar	33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrrole	CC1CNC=C1	760.2	Standard non polar	33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrrole	CC1CNC=C1	820.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-2,3-Dihydro-3-methyl-1H-pyrrole,1TMS,isomer #1	CC1C=CN([Si](C)(C)C)C1	1065.6	Semi standard non polar	33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrrole,1TMS,isomer #1	CC1C=CN([Si](C)(C)C)C1	1063.2	Standard non polar	33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrrole,1TBDMS,isomer #1	CC1C=CN([Si](C)(C)C(C)(C)C)C1	1255.4	Semi standard non polar	33892256
(+)-2,3-Dihydro-3-methyl-1H-pyrrole,1TBDMS,isomer #1	CC1C=CN([Si](C)(C)C(C)(C)C)C1	1271.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive	splash10-00nf-9000000000-24ea67e94a3bd976f05e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-2,3-Dihydro-3-methyl-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 - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 10V, Positive-QTOF	splash10-001i-9000000000-6cac9d6590ff61a9aa71	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 20V, Positive-QTOF	splash10-001i-9000000000-8e10a3a29815f04cc4a0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 40V, Positive-QTOF	splash10-05mo-9000000000-4f07a42cb1ebb5749d7f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 10V, Negative-QTOF	splash10-001i-9000000000-9a4482f9b4e0bab3baf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 20V, Negative-QTOF	splash10-001i-9000000000-64e9d94894e9574ce06e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 40V, Negative-QTOF	splash10-0uyi-9000000000-774b7a321a8648102f2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 10V, Negative-QTOF	splash10-001i-9000000000-34725d39e59b81eb7824	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 20V, Negative-QTOF	splash10-001i-9000000000-34725d39e59b81eb7824	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 40V, Negative-QTOF	splash10-0159-9000000000-29a62e2b67ae27a2b2f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 10V, Positive-QTOF	splash10-001i-9000000000-72c8691eb15dce6e0abb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 20V, Positive-QTOF	splash10-001l-9000000000-99e62c31cb841a41d1e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-2,3-Dihydro-3-methyl-1H-pyrrole 40V, Positive-QTOF	splash10-0006-9000000000-4b0b150b3201709e221d	2021-09-23	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+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

FDB008192

KNApSAcK ID

Not Available

Chemspider ID

14172782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22419314

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 (+)-2,3-Dihydro-3-methyl-1H-pyrrole (HMDB0033529)

MOL for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

3D MOL for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

3D SDF for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

3D-SDF for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

PDB for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

3D PDB for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

SMILES for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

INCHI for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

Structure for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

3D Structure for HMDB0033529 ((+)-2,3-Dihydro-3-methyl-1H-pyrrole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra