Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:16 UTC |
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Update date | 2019-11-26 03:17:22 UTC |
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Primary ID | FDB019316 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Oryzalexin S |
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Description | Oryzalexin S belongs to the class of organic compounds known as stemarane diterpenoids. These are diterpenoids with a structure characterized by a stemarane skeleton. Some characteristics include the bicyclic system C/D that is constituted by a bicyclo[3.2.1]octane fused to the bicyclic A/B system in a different fashion with respect to other tetracyclic diterpenes possessing the bicyclo[3.2.1]octane system. Moreover, the two contiguous quaternary carbon atoms, C(9) and C(10), are present, the former being a spirocyclic atom. Oxygenation can happen at positions C(2), C(7), C(13), C(17), C(18), and C(19). Based on a literature review a significant number of articles have been published on Oryzalexin S. |
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CAS Number | 143437-61-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H32O2 |
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IUPAC name | 6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadec-11-en-4-ol |
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InChI Identifier | InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3 |
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InChI Key | OXKYBEZXRLIPKC-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CC2CCC3C(C)(CO)CC(O)CC3(C)C22CCC1C2 |
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Average Molecular Weight | 304.4669 |
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Monoisotopic Molecular Weight | 304.240230268 |
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Classification |
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Description | Belongs to the class of organic compounds known as stemarane diterpenoids. These are diterpenoids with a structure characterized by a stemarane skeleton. Some characteristics include the bicyclic system C/D that is constituted by a bicyclo[3.2.1]Octane fused to the bicyclic A/B system in a different fashion with respect to other tetracyclic diterpenes possessing the bicyclo[3.2.1]Octane system. Moreover, the two contiguous quaternary carbon atoms, C(9) and C(10), are present, the former being a spirocyclic atom. Oxygenation can happen at positions C(2), C(7), C(13), C(17), C(18), and C(19). |
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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 | Diterpenoids |
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Direct Parent | Stemarane diterpenoids |
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Alternative Parents | |
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Substituents | - Stemarane diterpenoid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | Oryzalexin S, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002r-0190000000-603e0728b5db01debdd1 | Spectrum | Predicted GC-MS | Oryzalexin S, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0089-3204900000-1eb136131382c8b88090 | Spectrum | Predicted GC-MS | Oryzalexin S, 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 | splash10-052r-0093000000-8ee3e221977ae897ad90 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-0291000000-b6d823ca5a74f9d8e5fe | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-2890000000-73ec1fc6818f4a8f64d9 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0059000000-6e89d1c357ee83f1e0b9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uki-0094000000-87df66f66aaed1635831 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-2090000000-68cd27ab63d99696a6c4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-f9d10b76ade80bd401ad | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0009000000-f9d10b76ade80bd401ad | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0029000000-ba82d2073277201b6876 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0039000000-cd959db1ee176e534cea | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-2963000000-426c8fc29b2bdf1b4642 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-5921000000-7f573bfa9779318bec45 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 24784788 |
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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 | HMDB39687 |
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CRC / DFC (Dictionary of Food Compounds) ID | LWP00-J:LWP01-K |
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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 | C00000889 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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