Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-04 21:31:41 UTC |
---|
Updated at | 2022-09-04 21:31:41 UTC |
---|
NP-MRD ID | NP0202327 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2e)-5-[(1r,4as,5r,8as)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-2-enoic acid |
---|
Description | (2E)-5-[(1R,4aS,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (2e)-5-[(1r,4as,5r,8as)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-2-enoic acid is found in Leiocarpa semicalva. Based on a literature review very few articles have been published on (2E)-5-[(1R,4aS,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid. |
---|
Structure | CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H](CC\C(C)=C\C(O)=O)C(=C)CC[C@H]12 InChI=1S/C22H34O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h13,18-19H,2,6-12,14H2,1,3-5H3,(H,24,25)/b15-13+/t18-,19-,21+,22+/m1/s1 |
---|
Synonyms | Value | Source |
---|
(2E)-5-[(1R,4AS,5R,8as)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoate | Generator |
|
---|
Chemical Formula | C22H34O4 |
---|
Average Mass | 362.5100 Da |
---|
Monoisotopic Mass | 362.24571 Da |
---|
IUPAC Name | (2E)-5-[(1R,4aS,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
---|
Traditional Name | (2E)-5-[(1R,4aS,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H](CC\C(C)=C\C(O)=O)C(=C)CC[C@H]12 |
---|
InChI Identifier | InChI=1S/C22H34O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h13,18-19H,2,6-12,14H2,1,3-5H3,(H,24,25)/b15-13+/t18-,19-,21+,22+/m1/s1 |
---|
InChI Key | ULWOIBVJYLRVQJ-RDTJIEFLSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Diterpenoid
- Labdane diterpenoid
- Medium-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
---|