| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:58 UTC |
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| Update date | 2019-11-26 03:11:59 UTC |
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| Primary ID | FDB015653 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | beta-Santalol |
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| Description | beta-Santalol, also known as b-santalenol, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, beta-santalol is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on beta-Santalol. |
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| CAS Number | 77-42-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H24O |
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| IUPAC name | (2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol |
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| InChI Identifier | InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1 |
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| InChI Key | OJYKYCDSGQGTRJ-GQYWAMEOSA-N |
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| Isomeric SMILES | C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C |
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| Average Molecular Weight | 220.3505 |
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| Monoisotopic Molecular Weight | 220.18271539 |
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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 | - Sesquiterpenoid
- Fatty alcohol
- Fatty acyl
- 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 | |
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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 | beta-Santalol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0603-8920000000-5ecc49b8f3267a9c33d7 | Spectrum | | Predicted GC-MS | beta-Santalol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00b9-9880000000-ccd392a1f733a8a546e5 | Spectrum | | Predicted GC-MS | beta-Santalol, 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 | splash10-0fk9-0290000000-0f8090b4ab9f8d213541 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-7960000000-a1734541a3fc0a08f59d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-9300000000-2feb2c3c20111921c4e7 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-937e2fbe83a997812ab3 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0290000000-0e2a36e2e15250545297 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-059i-4910000000-2e14f7cf35d3bd297c2d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-3c9a230b4e12a301683c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0970000000-7a458969bccb72fc949e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dj-6910000000-fc0fa14e01d23203d3ea | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01c0-8910000000-12e687e25f96600566c6 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9100000000-a2c162e3a7223af8fbfe | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 20118119 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C09720 |
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| Pubchem Compound ID | 6857681 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 10441 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB36716 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KFQ11-S:KFQ12-T |
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| EAFUS ID | 3367 |
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| Dr. Duke ID | BETA-SANTALOL |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00003183 |
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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 | rw1377041 |
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| SuperScent ID | Not Available |
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| Wikipedia ID | B-Santalol |
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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 | |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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