| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:03 UTC |
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| Update date | 2019-11-26 03:12:12 UTC |
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| Primary ID | FDB015786 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Sagittariol |
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| Description | Sagittariol belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review a small amount of articles have been published on Sagittariol. |
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| CAS Number | 56497-92-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C20H34O2 |
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| IUPAC name | 5-[5-(hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol |
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| InChI Identifier | InChI=1S/C20H34O2/c1-6-18(3,22)12-13-19(4)15(2)10-11-20(5)16(14-21)8-7-9-17(19)20/h6,8,15,17,21-22H,1,7,9-14H2,2-5H3 |
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| InChI Key | VAQFTHFEFSWPGQ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CCC2(C)C(CCC=C2CO)C1(C)CCC(C)(O)C=C |
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| Average Molecular Weight | 306.4828 |
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| Monoisotopic Molecular Weight | 306.255880332 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Colensane and clerodane diterpenoids |
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| Alternative Parents | |
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| Substituents | - Clerodane diterpenoid
- Tertiary 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 | Sagittariol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fu-3090000000-82f484023dc15794492e | Spectrum | | Predicted GC-MS | Sagittariol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-4302900000-f70625b46e562828b2e3 | Spectrum | | Predicted GC-MS | Sagittariol, 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-0092000000-bc93e34c599630bd96a8 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00y0-2090000000-bdb0f0f19d40012e5d2b | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fri-7980000000-9336b248a06fa3dc6cc7 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0059000000-7c11f67d0812aad7b2a3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0093000000-ed8ee62f23935baebcf9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05n1-5090000000-f163bd158132e9ee2685 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0019000000-55e8bf9e579211f078a6 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-5019000000-bc3ba83ac6100240530d | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-5097000000-2bfb9e53d1e314867d70 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00y0-3291000000-f38f3b017a6ffd185265 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1920000000-4bec9c21dd63b0321a49 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9300000000-936c03df114f8984abaa | 2021-09-25 | 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 | 5321053 |
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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 | HMDB36835 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JPM32-M:KHZ61-O |
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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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