Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-04 17:13:42 UTC |
---|
Updated at | 2022-09-04 17:13:42 UTC |
---|
NP-MRD ID | NP0198734 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (4s,4ar,8ar)-6-methyl-4-[(2r)-6-methylhept-5-en-2-yl]-1-methylidene-3,4,4a,7,8,8a-hexahydro-2h-naphthalene |
---|
Description | (1S,4aR,8aR)-7-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton. (4s,4ar,8ar)-6-methyl-4-[(2r)-6-methylhept-5-en-2-yl]-1-methylidene-3,4,4a,7,8,8a-hexahydro-2h-naphthalene is found in Ovabunda biseriata. Based on a literature review very few articles have been published on (1S,4aR,8aR)-7-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene. |
---|
Structure | C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)[C@@H]2CCC(C)=C[C@@H]12 InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16,18-20H,5-6,8-12H2,1-4H3/t16-,18+,19+,20-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H32 |
---|
Average Mass | 272.4760 Da |
---|
Monoisotopic Mass | 272.25040 Da |
---|
IUPAC Name | (1S,4aR,8aR)-7-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene |
---|
Traditional Name | (4S,4aR,8aR)-6-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalene |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)[C@@H]2CCC(C)=C[C@@H]12 |
---|
InChI Identifier | InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16,18-20H,5-6,8-12H2,1-4H3/t16-,18+,19+,20-/m1/s1 |
---|
InChI Key | JMUSJUUKPWCCDS-BTHPGYMESA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Biflorane and serrulatane diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Biflorane diterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|