| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 08:49:33 UTC |
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| Updated at | 2022-04-28 08:49:33 UTC |
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| NP-MRD ID | NP0064634 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Axisothiocyanate 3 |
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| Description | Axisothiocyanate 3 belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Axisothiocyanate 3 is found in Acanthella cavernosa and Axinella cannabina. Based on a literature review very few articles have been published on Axisothiocyanate 3. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Axisothiocyanic acid 3 | Generator |
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| Chemical Formula | C16H25NS |
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| Average Mass | 263.4400 Da |
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| Monoisotopic Mass | 263.17077 Da |
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| IUPAC Name | (5S,6R,7S,10R)-6-isothiocyanato-2,10-dimethyl-7-(propan-2-yl)spiro[4.5]dec-1-ene |
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| Traditional Name | (5S,6R,7S,10R)-7-isopropyl-6-isothiocyanato-2,10-dimethylspiro[4.5]dec-1-ene |
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| CAS Registry Number | Not Available |
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| SMILES | Not Available |
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| InChI Identifier | Not Available |
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| InChI Key | QEUKPIZJCSOXDW-QKPAOTATSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
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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 | Menthane monoterpenoids |
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| Alternative Parents | |
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| Substituents | - P-menthane monoterpenoid
- Isothiocyanate
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | Not Available |
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