Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:20 UTC |
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Update date | 2015-07-21 06:35:38 UTC |
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Primary ID | FDB019415 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Pandamarilactone 32 |
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Description | Pandamarilactone 32 belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Based on a literature review very few articles have been published on Pandamarilactone 32. |
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CAS Number | 152606-65-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C18H21NO3 |
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IUPAC name | 1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}-6-methylidene-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-5-one |
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InChI Identifier | InChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+ |
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InChI Key | SIAHQINCBBSLKV-MKMNVTDBSA-N |
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Isomeric SMILES | CC1=C\C(OC1=O)=C/CCCN1CCCC2=C1CC(=C)C2=O |
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Average Molecular Weight | 299.3642 |
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Monoisotopic Molecular Weight | 299.152143543 |
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Classification |
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Description | Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Hydropyridines |
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Direct Parent | Tetrahydropyridines |
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Alternative Parents | |
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Substituents | - Tetrahydropyridine
- 2-furanone
- Dihydrofuran
- Enol ester
- Vinylogous amide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Amino acid or derivatives
- Carboxylic acid ester
- Ketone
- Lactone
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Enamine
- Oxacycle
- Azacycle
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Pandamarilactone 32, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01r6-7940000000-19ff8675691835fd2230 | Spectrum | Predicted GC-MS | Pandamarilactone 32, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ufr-0195000000-30941078391e0820ea6a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0059-2390000000-811e29ee02e3d3d098c5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-8900000000-9b8797410768f69680a4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-8203d0c0dc1ab85e3654 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-2490000000-02c6a0064bad2517c288 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-2920000000-54d2c441cf2b38d4dcd6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0119000000-9fce412339f1cedf928d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-0292000000-60ac033974a9b26690d0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-003r-0590000000-2d9861951847fc4e591c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-65f04862e30187f12557 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udj-3490000000-79ca6b09ad6c0e725562 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-1900000000-cda95b1e0b61491816b4 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777368 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB39767 |
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CRC / DFC (Dictionary of Food Compounds) ID | LXQ86-Z:LXQ86-Z |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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