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 01:34:28 UTC

Update Date

2023-02-21 17:27:25 UTC

HMDB ID

HMDB0040026

Secondary Accession Numbers

HMDB40026

Metabolite Identification

Common Name

2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde

Description

2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 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 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde.

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       7.744   2.016   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.775   4.726   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       5.775  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299   3.262   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    9   12                                                       
CONECT    7    1    8    9                                                  
CONECT    8    2    7   11                                                  
CONECT    9    6    7   10                                                  
CONECT   10    4    9   11                                                  
CONECT   11    5    8   10                                                  
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Formyl-2,3-dihydro-5,6-dimethyl-1H-pyrrolizine	HMDB

Chemical Formula

C₁₀H₁₃NO

Average Molecular Weight

163.2163

Monoisotopic Molecular Weight

163.099714043

IUPAC Name

5,6-dimethyl-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde

Traditional Name

2,3-dimethyl-6,7-dihydro-5H-pyrrolizine-1-carbaldehyde

CAS Registry Number

97073-05-7

SMILES

CC1=C(C)C(C=O)=C2CCCN12

InChI Identifier

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

InChI Key

MBJGXSSIUJRGNO-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-aldehyde
Substituted pyrrole
Pyrrole
Vinylogous amide
Heteroaromatic compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aldehyde
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040026)
Cytoplasm (HMDB: HMDB0040026)

Source

Exogenous

Food

Food (HMDB: HMDB0040026)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040026)

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	131.4 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	0.96 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.95	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-7.2	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	50.43 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]+	133.733	31661259
DarkChem	[M-H]-	130.875	31661259
DeepCCS	[M-2H]-	169.995	30932474
DeepCCS	[M+Na]+	145.513	30932474
AllCCS	[M+H]+	132.9	32859911
AllCCS	[M+H-H2O]+	128.4	32859911
AllCCS	[M+NH4]+	137.2	32859911
AllCCS	[M+Na]+	138.4	32859911
AllCCS	[M-H]-	137.3	32859911
AllCCS	[M+Na-2H]-	138.0	32859911
AllCCS	[M+HCOO]-	138.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde	CC1=C(C)C(C=O)=C2CCCN12	2614.9	Standard polar	33892256
2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde	CC1=C(C)C(C=O)=C2CCCN12	1619.0	Standard non polar	33892256
2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde	CC1=C(C)C(C=O)=C2CCCN12	1761.6	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 - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-3900000000-6e185bba7ecb4a883f70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 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-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 10V, Positive-QTOF	splash10-03di-0900000000-43d89a27abb67adec1d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 20V, Positive-QTOF	splash10-03di-0900000000-778b54e4c9405f907388	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 40V, Positive-QTOF	splash10-0601-1900000000-de847a82fc1f390e228c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 10V, Negative-QTOF	splash10-03di-0900000000-0207a5754265a78d89ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 20V, Negative-QTOF	splash10-03e9-0900000000-9aa8a3ca8c7dd578a2ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 40V, Negative-QTOF	splash10-067j-0900000000-c3dd46a11eab5461070f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 10V, Positive-QTOF	splash10-03di-0900000000-8eda9aafdff1810528f9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 20V, Positive-QTOF	splash10-03di-0900000000-1ee2e059bc22b6b3de93	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 40V, Positive-QTOF	splash10-05g3-9800000000-716feb27314627e062a0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 10V, Negative-QTOF	splash10-03di-0900000000-3ca20f46ca7f1e0c7378	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 20V, Negative-QTOF	splash10-03e9-0900000000-4904f27103ce70596900	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde 40V, Negative-QTOF	splash10-0159-2900000000-9815f11fef0fa5a176d9	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]+)	2023-02-04	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

FDB019708

KNApSAcK ID

Not Available

Chemspider ID

30777399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86127326

PDB ID

Not Available

ChEBI ID

169353

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1881591

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-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde (HMDB0040026)

MOL for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

3D MOL for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

3D SDF for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

3D-SDF for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

PDB for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

3D PDB for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

SMILES for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

INCHI for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

Structure for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

3D Structure for HMDB0040026 (2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra