| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 21:29:59 UTC |
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| Update Date | 2016-11-09 01:17:49 UTC |
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| Accession Number | CHEM024098 |
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| Identification |
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| Common Name | Piperchabamide D |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (2E,10E)-11-(2H-1,3-Benzodioxol-5-yl)-N-(butan-2-yl)undeca-2,10-dienimidate | Generator |
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| Chemical Formula | C22H31NO3 |
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| Average Molecular Mass | 357.486 g/mol |
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| Monoisotopic Mass | 357.230 g/mol |
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| CAS Registry Number | 807618-24-2 |
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| IUPAC Name | (2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(butan-2-yl)undeca-2,10-dienamide |
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| Traditional Name | (2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(sec-butyl)undeca-2,10-dienamide |
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| SMILES | CCC(C)NC(=O)\C=C\CCCCCC\C=C\C1=CC=C2OCOC2=C1 |
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| InChI Identifier | InChI=1S/C22H31NO3/c1-3-18(2)23-22(24)13-11-9-7-5-4-6-8-10-12-19-14-15-20-21(16-19)26-17-25-20/h10-16,18H,3-9,17H2,1-2H3,(H,23,24)/b12-10+,13-11+ |
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| InChI Key | ZPWYMHRULDAEAS-DCIPZJNNSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzodioxoles |
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| Sub Class | Not Available |
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| Direct Parent | Benzodioxoles |
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| Alternative Parents | |
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| Substituents | - Benzodioxole
- Styrene
- N-acyl-amine
- Benzenoid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Acetal
- Oxacycle
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-9017000000-fb8419fbda72e5e11cb0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-9020000000-a54f7a92b70dbc9bd58c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9020000000-4cc143e9c2efcd37caf4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1019000000-802a963496a004621256 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-5097000000-a5680597577a60414256 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9040000000-8abaadccf39ece0e7fd2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1019000000-4fc37cc83e7407ad11bd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-3295000000-ab782333bd5fe0f67067 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ir1-3920000000-d6161a054bf497585e31 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-bb207b62fe132176b257 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1039000000-afefcedb2867d7fef71f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9672000000-fc91725830feb72f2096 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0302111 |
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| FooDB ID | FDB001870 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 59696286 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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