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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:34:25 UTC

Update Date

2023-02-21 17:27:25 UTC

HMDB ID

HMDB0040025

Secondary Accession Numbers

HMDB40025

Metabolite Identification

Common Name

1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone

Description

1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.775   4.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.281  -1.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.370   3.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.299   3.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.775  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.835   1.246   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.835   2.786   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.745  -1.839   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3   11                                                       
CONECT    6    7    9                                                       
CONECT    7    1    6   11                                                  
CONECT    8    2    9   12                                                  
CONECT    9    6    8   10                                                  
CONECT   10    4    9   11                                                  
CONECT   11    5    7   10                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃NO

Average Molecular Weight

163.2163

Monoisotopic Molecular Weight

163.099714043

IUPAC Name

1-(5-methyl-2,3-dihydro-1H-pyrrolizin-7-yl)ethan-1-one

Traditional Name

1-(3-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)ethanone

CAS Registry Number

97073-06-8

SMILES

CC(=O)C1=C2CCCN2C(C)=C1

InChI Identifier

InChI=1S/C10H13NO/c1-7-6-9(8(2)12)10-4-3-5-11(7)10/h6H,3-5H2,1-2H3

InChI Key

DJAGDEJXGVMMGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizines

Sub Class

Not Available

Direct Parent

Pyrrolizines

Alternative Parents

Substituents

Pyrrolizine
Aryl ketone
Aryl alkyl ketone
Substituted pyrrole
Pyrrole
Vinylogous amide
Heteroaromatic compound
Ketone
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040025)
Cytoplasm (HMDB: HMDB0040025)

Source

Exogenous

Food

Food (HMDB: HMDB0040025)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040025)

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	414.2 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	1.12 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.28	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	16.05	ChemAxon
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	49.21 m³·mol⁻¹	ChemAxon
Polarizability	18.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	135.955	31661259
DarkChem	[M-H]-	131.959	31661259
DeepCCS	[M+H]+	135.135	30932474
DeepCCS	[M-H]-	131.595	30932474
DeepCCS	[M-2H]-	169.132	30932474
DeepCCS	[M+Na]+	144.67	30932474
AllCCS	[M+H]+	132.9	32859911
AllCCS	[M+H-H2O]+	128.3	32859911
AllCCS	[M+NH4]+	137.1	32859911
AllCCS	[M+Na]+	138.4	32859911
AllCCS	[M-H]-	137.8	32859911
AllCCS	[M+Na-2H]-	138.6	32859911
AllCCS	[M+HCOO]-	139.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone	CC(=O)C1=C2CCCN2C(C)=C1	2343.9	Standard polar	33892256
1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone	CC(=O)C1=C2CCCN2C(C)=C1	1526.2	Standard non polar	33892256
1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone	CC(=O)C1=C2CCCN2C(C)=C1	1675.2	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-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vk-4900000000-dfbbb1556f36d7af63c1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 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-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 10V, Positive-QTOF	splash10-03di-0900000000-d59b6e2888ba87995e72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 20V, Positive-QTOF	splash10-03di-0900000000-caf514dd870ce678c626	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 40V, Positive-QTOF	splash10-00ea-1900000000-59198653b9f0a001a84b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 10V, Negative-QTOF	splash10-03di-0900000000-39066f824cb72cc24e83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 20V, Negative-QTOF	splash10-03k9-0900000000-10f238a5e2509db6f2ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 40V, Negative-QTOF	splash10-0fkd-2900000000-46bd6bed1d3577cf4c80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 10V, Positive-QTOF	splash10-03di-0900000000-b85d8c9ea5ac81f54c9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 20V, Positive-QTOF	splash10-03di-2900000000-442160d80ae520eb934a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 40V, Positive-QTOF	splash10-0006-9300000000-ba9be51af63f17497a1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 10V, Negative-QTOF	splash10-03k9-0900000000-a5557d94cda2975bdd3b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 20V, Negative-QTOF	splash10-03k9-1900000000-9e211351fa6090ef2331	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone 40V, Negative-QTOF	splash10-014i-6900000000-eaf0e41a7ed860718f82	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+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

FDB019707

KNApSAcK ID

Not Available

Chemspider ID

4934506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6429129

PDB ID

Not Available

ChEBI ID

173434

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1881581

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-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone (HMDB0040025)

MOL for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

3D MOL for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

3D SDF for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

3D-SDF for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

PDB for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

3D PDB for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

SMILES for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

INCHI for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

Structure for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

3D Structure for HMDB0040025 (1-(2,3-Dihydro-5-methyl-1H-pyrrolizin-7-yl)ethanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra