Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 01:35:36 UTC |
---|
Update Date | 2023-02-21 17:27:30 UTC |
---|
HMDB ID | HMDB0040047 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde |
---|
Description | 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-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. 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde has been detected, but not quantified in, alcoholic beverages and green vegetables. This could make 2,3-dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde. |
---|
Structure | InChI=1S/C9H11NO/c1-7-5-8-3-2-4-10(8)9(7)6-11/h5-6H,2-4H2,1H3 |
---|
Synonyms | Value | Source |
---|
5-Formyl-2,3-dihydro-6-methyl-1H-pyrrolizine | HMDB |
|
---|
Chemical Formula | C9H11NO |
---|
Average Molecular Weight | 149.1897 |
---|
Monoisotopic Molecular Weight | 149.084063979 |
---|
IUPAC Name | 6-methyl-2,3-dihydro-1H-pyrrolizine-5-carbaldehyde |
---|
Traditional Name | 2-methyl-6,7-dihydro-5H-pyrrolizine-3-carbaldehyde |
---|
CAS Registry Number | 55041-87-7 |
---|
SMILES | CC1=C(C=O)N2CCCC2=C1 |
---|
InChI Identifier | InChI=1S/C9H11NO/c1-7-5-8-3-2-4-10(8)9(7)6-11/h5-6H,2-4H2,1H3 |
---|
InChI Key | NWFQKPJYEJRQRI-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
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aldehyde
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
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 | 445.7 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-006t-1900000000-62cd992972d3602970e7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 10V, Positive-QTOF | splash10-0udi-0900000000-4c2337e3e5fbfb7ef14d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 20V, Positive-QTOF | splash10-0uk9-0900000000-4ad52713532635ece37a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 40V, Positive-QTOF | splash10-0kl3-9500000000-efd70d4f564b79f96aac | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 10V, Negative-QTOF | splash10-0002-0900000000-13e8a3facda446cd68b7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 20V, Negative-QTOF | splash10-0002-0900000000-b48d3e2047a3c8fc311e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 40V, Negative-QTOF | splash10-109r-6900000000-ff56fab335fe1536909a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 10V, Positive-QTOF | splash10-0udi-0900000000-9af9545646e88ac306aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 20V, Positive-QTOF | splash10-0udi-0900000000-19d20f04b003d7724571 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 40V, Positive-QTOF | splash10-0zgi-9300000000-8cd538b17e1cdb50fcf5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 10V, Negative-QTOF | splash10-0002-0900000000-501cee3100f52e247e05 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 20V, Negative-QTOF | splash10-00dj-0900000000-e082c11396c9cada7035 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 40V, Negative-QTOF | splash10-0kmi-1900000000-779bca2f313208e7c7c2 | 2021-09-23 | Wishart Lab | View Spectrum |
IR SpectraSpectrum 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 | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
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 | FDB019734 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 4934503 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 6429126 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1628891 |
---|
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.. .
|
---|