| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:28 UTC |
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| Update date | 2019-11-26 03:10:47 UTC |
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| Primary ID | FDB014803 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Pyrano[7,28-beta]hyperforin |
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| Description | Pyrohyperforin belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review a small amount of articles have been published on Pyrohyperforin. |
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| CAS Number | 303115-46-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C35H50O4 |
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| IUPAC name | 4,4,10-trimethyl-1,11-bis(3-methylbut-2-en-1-yl)-10-(4-methylpent-3-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0²,⁷]trideca-2(7),5-diene-8,13-dione |
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| InChI Identifier | InChI=1S/C35H50O4/c1-22(2)13-12-18-33(11)26(15-14-23(3)4)21-34(20-16-24(5)6)30-27(17-19-32(9,10)39-30)29(37)35(33,31(34)38)28(36)25(7)8/h13-14,16-17,19,25-26H,12,15,18,20-21H2,1-11H3 |
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| InChI Key | FSQFBVMRHUNWAT-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)C(=O)C12C(=O)C3=C(OC(C)(C)C=C3)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O |
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| Average Molecular Weight | 534.7691 |
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| Monoisotopic Molecular Weight | 534.370910088 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Monoterpenoids |
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| Direct Parent | Monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Monoterpenoid
- Cyclohexenone
- Pyran
- Vinylogous ester
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | Route of exposure: Biological location: Source: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: 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 | Pyrohyperforin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01bc-5001930000-3cda17cbedcd8a202346 | 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, Negative | splash10-001i-0000290000-a8396cbb17858a571872 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2000930000-0caa26ca2d1c9964298c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02mj-3002910000-0132c0b637cb29ffb200 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000090000-188973541ae0d106fff4 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000390000-56cc997382fd9330ba10 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052e-6009800000-c32142fedb094d101855 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ku-1000970000-62d1aa1b8ce6ab86882b | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01di-3100910000-bdeb026128e65fcc3d1c | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0600-6000900000-6097ca6122c8589635c8 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0002690000-5cce0d2c1cdb30070b06 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000j-7405970000-7f494c68ac5a4be87419 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9101100000-76b1fa17873e789b27ab | 2021-09-22 | 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 | HMDB35899 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JVY74-Y:JVY74-Y |
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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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