Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:40:02 UTC |
---|
Update Date | 2022-03-07 02:52:46 UTC |
---|
HMDB ID | HMDB0030955 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Neoherculin |
---|
Description | Neoherculin belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Neoherculin has been detected, but not quantified in, herbs and spices. This could make neoherculin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neoherculin. |
---|
Structure | C\C=C/C=C/C=C\CC\C=C\C(\O)=N\CC(C)C InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+ |
---|
Synonyms | Value | Source |
---|
(e,e,Z,e)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide | HMDB | a-Sanshool | HMDB | alpha-Sanshool | HMDB | Echinacein | HMDB | N-Isobutyl-2,6,8,10-dodecatetraenamide | HMDB | (2E,6Z,8E,10Z)-N-(2-Methylpropyl)dodeca-2,6,8,10-tetraenimidate | Generator |
|
---|
Chemical Formula | C16H25NO |
---|
Average Molecular Weight | 247.3758 |
---|
Monoisotopic Molecular Weight | 247.193614427 |
---|
IUPAC Name | (Z,2E,6Z,8E,10Z)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid |
---|
Traditional Name | (Z,2E,6Z,8E,10Z)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid |
---|
CAS Registry Number | 504-97-2 |
---|
SMILES | C\C=C/C=C/C=C\CC\C=C\C(\O)=N\CC(C)C |
---|
InChI Identifier | InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+ |
---|
InChI Key | SBXYHCVXUCYYJT-JRNWQWJGSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboximidic acids and derivatives |
---|
Sub Class | Carboximidic acids |
---|
Direct Parent | Carboximidic acids |
---|
Alternative Parents | |
---|
Substituents | - Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 69 °C | 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 IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Neoherculin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-7930000000-8b26f1b10670506ae8ec | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neoherculin GC-MS (1 TMS) - 70eV, Positive | splash10-0ae9-5491000000-6929cb6d01ca7be823b2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neoherculin 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 - Neoherculin 10V, Positive-QTOF | splash10-00di-9030000000-8dc22f6aad15e67b2038 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 20V, Positive-QTOF | splash10-00di-9000000000-1fbb73876899ff795952 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 40V, Positive-QTOF | splash10-0a4i-9000000000-859c33e8eecd58944988 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 10V, Negative-QTOF | splash10-0002-1390000000-63733fb3622dfa686d38 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 20V, Negative-QTOF | splash10-0002-4950000000-f8f8a60d337a829708a5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 40V, Negative-QTOF | splash10-006y-9800000000-00bae9f3b53d76bd92c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 10V, Negative-QTOF | splash10-0002-0190000000-15732f3e8050aaff1cbd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 20V, Negative-QTOF | splash10-0002-4950000000-fc175533018ef6adc373 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 40V, Negative-QTOF | splash10-00xr-7900000000-8318bcbd4b5e349d4561 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 10V, Positive-QTOF | splash10-0002-3790000000-99d7a788b407c3b19025 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 20V, Positive-QTOF | splash10-00di-9100000000-6f6329ca405508397702 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoherculin 40V, Positive-QTOF | splash10-004l-9100000000-e5ccaf7514e7b95ef0ef | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|