| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:48 UTC |
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| Update date | 2018-05-29 01:44:58 UTC |
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| Primary ID | FDB020101 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Epi-diplosporin |
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| Description | Diplosporin, also known as diplodiol, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on Diplosporin. |
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| CAS Number | 69199-05-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C12H16O4 |
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| IUPAC name | 6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydro-4H-chromen-4-one |
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| InChI Identifier | InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3 |
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| InChI Key | BFQQKLXDPGTJKC-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC1CCC2=C(C1O)C(=O)C(CO)=CO2 |
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| Average Molecular Weight | 224.253 |
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| Monoisotopic Molecular Weight | 224.104859 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyrans |
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| Sub Class | Pyranones and derivatives |
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| Direct Parent | Pyranones and derivatives |
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| Alternative Parents | |
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| Substituents | - Pyranone
- Heteroaromatic compound
- Secondary alcohol
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Source: Biological location: |
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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 | Diplosporin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-054p-3930000000-8c6a2beae4a48b4b64d1 | Spectrum | | Predicted GC-MS | Diplosporin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fi0-8479000000-aa0c870bc08d54ae44c2 | Spectrum | | Predicted GC-MS | Diplosporin, 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 | splash10-0a6r-0390000000-1bb1de37c70bccd57e21 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-5960000000-764866caa441e7f1d68e | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zg0-9800000000-81ce6fc4e7efb61d1696 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0290000000-be1e6669da5e485eb6f5 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-0920000000-d4f31c7ed71b1f49cbb7 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fyt-4900000000-5a63c2ef53e887a5bdfe | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-2cda259b7fc3f9ccffb8 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1590000000-88dbfafa523c665e4122 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fs-9810000000-c24542c68e27e1116fe9 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-ab8983f3efe4ba8e9388 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1690000000-424b32db727753d66f4a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0avi-6910000000-59071c93c73564ef4f6e | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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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 | HMDB30680 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CMQ37-R:MKK38-G |
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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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