Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:13:40 UTC |
---|
Update Date | 2022-03-07 02:54:26 UTC |
---|
HMDB ID | HMDB0035271 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Rotundine A |
---|
Description | Rotundine A belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. Rotundine A has been detected, but not quantified in, root vegetables. This could make rotundine a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rotundine A. |
---|
Structure | CC(=O)CCC1CC2=C(C)N=CC=C2C1(C)C InChI=1S/C15H21NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,12H,5-6,9H2,1-4H3 |
---|
Synonyms | Value | Source |
---|
Rotundine a | MeSH |
|
---|
Chemical Formula | C15H21NO |
---|
Average Molecular Weight | 231.3333 |
---|
Monoisotopic Molecular Weight | 231.162314299 |
---|
IUPAC Name | 4-{1,5,5-trimethyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl}butan-2-one |
---|
Traditional Name | 4-{1,5,5-trimethyl-6H,7H-cyclopenta[c]pyridin-6-yl}butan-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)CCC1CC2=C(C)N=CC=C2C1(C)C |
---|
InChI Identifier | InChI=1S/C15H21NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,12H,5-6,9H2,1-4H3 |
---|
InChI Key | RNURUJBYBMGADV-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pyridines and derivatives |
---|
Sub Class | Methylpyridines |
---|
Direct Parent | Methylpyridines |
---|
Alternative Parents | |
---|
Substituents | - Methylpyridine
- Heteroaromatic compound
- Ketone
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Rotundine A,1TMS,isomer #1 | CC(=CCC1CC2=C(C=CN=C2C)C1(C)C)O[Si](C)(C)C | 2056.9 | Semi standard non polar | 33892256 | Rotundine A,1TMS,isomer #1 | CC(=CCC1CC2=C(C=CN=C2C)C1(C)C)O[Si](C)(C)C | 1921.4 | Standard non polar | 33892256 | Rotundine A,1TMS,isomer #2 | C=C(CCC1CC2=C(C=CN=C2C)C1(C)C)O[Si](C)(C)C | 1985.5 | Semi standard non polar | 33892256 | Rotundine A,1TMS,isomer #2 | C=C(CCC1CC2=C(C=CN=C2C)C1(C)C)O[Si](C)(C)C | 1944.3 | Standard non polar | 33892256 | Rotundine A,1TBDMS,isomer #1 | CC(=CCC1CC2=C(C=CN=C2C)C1(C)C)O[Si](C)(C)C(C)(C)C | 2293.7 | Semi standard non polar | 33892256 | Rotundine A,1TBDMS,isomer #1 | CC(=CCC1CC2=C(C=CN=C2C)C1(C)C)O[Si](C)(C)C(C)(C)C | 2197.4 | Standard non polar | 33892256 | Rotundine A,1TBDMS,isomer #2 | C=C(CCC1CC2=C(C=CN=C2C)C1(C)C)O[Si](C)(C)C(C)(C)C | 2221.6 | Semi standard non polar | 33892256 | Rotundine A,1TBDMS,isomer #2 | C=C(CCC1CC2=C(C=CN=C2C)C1(C)C)O[Si](C)(C)C(C)(C)C | 2197.5 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Rotundine A GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ox-6920000000-5dae5c56ef33958ea072 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Rotundine A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Rotundine A 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 - Rotundine A 10V, Positive-QTOF | splash10-01q9-0190000000-b6cfceb63b2860e0bd11 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 20V, Positive-QTOF | splash10-03l0-3980000000-a3b118e4b7d7f7e2695f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 40V, Positive-QTOF | splash10-0g4i-6900000000-ed7095706dbeda5a2210 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 10V, Negative-QTOF | splash10-001i-0090000000-f4f81bd394cea0a05f2c | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 20V, Negative-QTOF | splash10-001i-3190000000-1af1917588f7d86def9c | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 40V, Negative-QTOF | splash10-0btc-9440000000-76ce4cec2d467f640db6 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 10V, Positive-QTOF | splash10-0bt9-0930000000-89f1042cc485557363bd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 20V, Positive-QTOF | splash10-05fr-0900000000-813d00d08676ba3f70f9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 40V, Positive-QTOF | splash10-0a4l-2900000000-3c20e01f63b87279bad9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 10V, Negative-QTOF | splash10-001i-0090000000-cf41a937501d1092930e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 20V, Negative-QTOF | splash10-001i-0790000000-4c32c3ce3f2fea6e6d8e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rotundine A 40V, Negative-QTOF | splash10-06xx-1910000000-530c9cac2040be1654cd | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|