| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 18:19:32 UTC |
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| Updated at | 2022-09-07 18:19:32 UTC |
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| NP-MRD ID | NP0254230 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1e,3z,6e,10e,14s)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene |
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| Description | (1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene belongs to the class of organic compounds known as cembrane diterpenoids. (1e,3z,6e,10e,14s)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene is found in Picea abies and Pinus sibirica. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions (1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene is possibly neutral. |
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| Structure | CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C\C=C(\C)/C=C/1 InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+/t20-/m0/s1 |
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| Synonyms | | Value | Source |
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| Thunbergene | PhytoBank | | (1E,3Z,6E,10E,14S)-3,7,11-Trimethyl-14-(1-methylethyl)-1,3,6,10-cyclotetradecatetraene | PhytoBank | | (+)-Cembrene | PhytoBank | | (+)-Thunbergene | PhytoBank | | (S)-(+)-Cembrene | PhytoBank | | 1(S)-Cembrene | PhytoBank | | Thunbergen | PhytoBank |
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| Chemical Formula | C20H32 |
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| Average Mass | 272.4681 Da |
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| Monoisotopic Mass | 272.25040 Da |
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| IUPAC Name | (1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene |
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| Traditional Name | (1E,3Z,6E,10E,14S)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C\C=C(\C)/C=C/1 |
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| InChI Identifier | InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+/t20-/m0/s1 |
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| InChI Key | DMHADBQKVWXPPM-QXIQWJTQSA-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 cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions. |
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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 | Cembrane diterpenoids |
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| Alternative Parents | |
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| Substituents | - Cembrane diterpenoid
- Branched unsaturated hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 | |
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