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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:41:22 UTC

Update Date

2023-02-21 17:19:56 UTC

HMDB ID

HMDB0031163

Secondary Accession Numbers

HMDB31163

Metabolite Identification

Common Name

N-Acetyl-2,3-dihydro-1H-pyrrole

Description

N-Acetyl-2,3-dihydro-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. Based on a literature review very few articles have been published on N-Acetyl-2,3-dihydro-1H-pyrrole.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₉NO

Average Molecular Weight

111.1418

Monoisotopic Molecular Weight

111.068413915

IUPAC Name

1-(2,3-dihydro-1H-pyrrol-1-yl)ethan-1-one

Traditional Name

1-(2,3-dihydropyrrol-1-yl)ethanone

CAS Registry Number

23105-58-0

SMILES

CC(=O)N1CCC=C1

InChI Identifier

InChI=1S/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3

InChI Key

CMFWLOPIOWBYCM-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

Acetamide
Tertiary carboxylic acid amide
Pyrroline
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031163)
Cytoplasm (HMDB: HMDB0031163)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031163)

Source

Endogenous

Endogenous (HMDB: HMDB0031163)

Plant

Poaceae (HMDB: HMDB0031163)

Exogenous

Food

Food (HMDB: HMDB0031163)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0031163)

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	77220 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	473 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-0.17	ChemAxon
logS	0.63	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.89 m³·mol⁻¹	ChemAxon
Polarizability	11.93 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]+	123.356	31661259
DarkChem	[M-H]-	116.34	31661259
DeepCCS	[M+H]+	122.803	30932474
DeepCCS	[M-H]-	120.149	30932474
DeepCCS	[M-2H]-	156.515	30932474
DeepCCS	[M+Na]+	131.433	30932474
AllCCS	[M+H]+	122.3	32859911
AllCCS	[M+H-H2O]+	117.5	32859911
AllCCS	[M+NH4]+	126.9	32859911
AllCCS	[M+Na]+	128.2	32859911
AllCCS	[M-H]-	121.8	32859911
AllCCS	[M+Na-2H]-	124.4	32859911
AllCCS	[M+HCOO]-	127.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-2,3-dihydro-1H-pyrrole	CC(=O)N1CCC=C1	1596.2	Standard polar	33892256
N-Acetyl-2,3-dihydro-1H-pyrrole	CC(=O)N1CCC=C1	1025.8	Standard non polar	33892256
N-Acetyl-2,3-dihydro-1H-pyrrole	CC(=O)N1CCC=C1	1117.4	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 - N-Acetyl-2,3-dihydro-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9000000000-8333303dfcaa524124fc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-2,3-dihydro-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 - N-Acetyl-2,3-dihydro-1H-pyrrole 10V, Positive-QTOF	splash10-03di-3900000000-c830138c33d5b9eab226	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 20V, Positive-QTOF	splash10-03k9-9600000000-6d7809cfba8b748bb952	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 40V, Positive-QTOF	splash10-0006-9000000000-3ce754b7995cdb46373f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 10V, Negative-QTOF	splash10-03di-2900000000-e05289f2e765faa81542	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 20V, Negative-QTOF	splash10-02t9-9500000000-6277803f22d4296ee4a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 40V, Negative-QTOF	splash10-014i-9000000000-3e4ddf4303ae67223875	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 10V, Positive-QTOF	splash10-03di-5900000000-d7ee75aab799e0d1f022	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 20V, Positive-QTOF	splash10-01b9-9100000000-220340f14da80178887f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 40V, Positive-QTOF	splash10-0gbc-9000000000-0925f940671786451f2f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 10V, Negative-QTOF	splash10-03di-1900000000-b6c234c5c8153bb8dd4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 20V, Negative-QTOF	splash10-02t9-9300000000-eda3bea51f76e65df747	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,3-dihydro-1H-pyrrole 40V, Negative-QTOF	splash10-014l-9000000000-9312898517bd326a4252	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB003178

KNApSAcK ID

Not Available

Chemspider ID

9084779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10909522

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825141

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 N-Acetyl-2,3-dihydro-1H-pyrrole (HMDB0031163)

MOL for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

3D MOL for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

3D SDF for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

3D-SDF for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

PDB for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

3D PDB for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

SMILES for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

INCHI for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

Structure for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

3D Structure for HMDB0031163 (N-Acetyl-2,3-dihydro-1H-pyrrole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra