Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:56 UTC |
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Update date | 2018-05-29 01:20:15 UTC |
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Primary ID | FDB015596 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Humulene-8-hydroperoxide |
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Description | Humulene-8-hydroperoxide belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Humulene-8-hydroperoxide. |
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CAS Number | 228565-88-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H24O2 |
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IUPAC name | (2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-triene-1-peroxol |
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InChI Identifier | InChI=1S/C15H24O2/c1-12-6-5-7-13(2)14(17-16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7- |
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InChI Key | MMMUNNUIKCPGAL-RTTFEGKLSA-N |
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Isomeric SMILES | C\C1=C\CC(C)(C)\C=C\C(OO)\C(C)=C/CC1 |
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Average Molecular Weight | 236.3499 |
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Monoisotopic Molecular Weight | 236.177630012 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Humulane sesquiterpenoid
- Sesquiterpenoid
- Allylic hydroperoxide
- Hydroperoxide
- Alkyl hydroperoxide
- Peroxol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | Humulene-8-hydroperoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fe0-1290000000-7d06d5309ade06f5af07 | Spectrum | Predicted GC-MS | Humulene-8-hydroperoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Humulene-8-hydroperoxide, 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 | splash10-000i-0190000000-4954bdb749c927fe8453 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f79-3890000000-bd7e50ecd85012d6a2b6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9510000000-1257cf8a9372bb25bbac | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-7f2f9e06bb75b7af2f22 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-0190000000-339151261c0e3860b7c8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02t9-3940000000-e01d9eab64362cea56a7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udr-0090000000-b01dac4c87eb67f0b287 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uy0-0090000000-cc02f050f251d638802a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-0090000000-8292fd7f905a1e178b2f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0090000000-356f4c47dc67101a8626 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-8620a29e035d055304c3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-0790000000-f8bb2c85cfd39df68fe4 | 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 | HMDB36668 |
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CRC / DFC (Dictionary of Food Compounds) ID | HRS33-J:KDQ68-A |
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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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