Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 06:06:02 UTC |
---|
Updated at | 2022-09-03 06:06:02 UTC |
---|
NP-MRD ID | NP0170035 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {14-hydroxy-5,5,9-trimethyl-6-[(2-methylbut-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl 2-methylbut-2-enoate |
---|
Description | {14-Hydroxy-5,5,9-trimethyl-6-[(2-methylbut-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-14-yl}methyl 2-methylbut-2-enoate belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. {14-hydroxy-5,5,9-trimethyl-6-[(2-methylbut-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl 2-methylbut-2-enoate is found in Robinsonia evenia. {14-Hydroxy-5,5,9-trimethyl-6-[(2-methylbut-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-14-yl}methyl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC=C(C)C(=O)OCC1(O)CC23CC1CCC2C1(C)CCC(OC(=O)C(C)=CC)C(C)(C)C1CC3 InChI=1S/C30H46O5/c1-8-19(3)25(31)34-18-30(33)17-29-15-12-22-27(5,6)24(35-26(32)20(4)9-2)13-14-28(22,7)23(29)11-10-21(30)16-29/h8-9,21-24,33H,10-18H2,1-7H3 |
---|
Synonyms | Value | Source |
---|
{14-hydroxy-5,5,9-trimethyl-6-[(2-methylbut-2-enoyl)oxy]tetracyclo[11.2.1.0,.0,]hexadecan-14-yl}methyl 2-methylbut-2-enoic acid | Generator | {14-hydroxy-5,5,9-trimethyl-6-[(2-methylbut-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl 2-methylbut-2-enoic acid | Generator |
|
---|
Chemical Formula | C30H46O5 |
---|
Average Mass | 486.6930 Da |
---|
Monoisotopic Mass | 486.33452 Da |
---|
IUPAC Name | {14-hydroxy-5,5,9-trimethyl-6-[(2-methylbut-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl 2-methylbut-2-enoate |
---|
Traditional Name | {14-hydroxy-5,5,9-trimethyl-6-[(2-methylbut-2-enoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl 2-methylbut-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC=C(C)C(=O)OCC1(O)CC23CC1CCC2C1(C)CCC(OC(=O)C(C)=CC)C(C)(C)C1CC3 |
---|
InChI Identifier | InChI=1S/C30H46O5/c1-8-19(3)25(31)34-18-30(33)17-29-15-12-22-27(5,6)24(35-26(32)20(4)9-2)13-14-28(22,7)23(29)11-10-21(30)16-29/h8-9,21-24,33H,10-18H2,1-7H3 |
---|
InChI Key | ZJGQBARVKTXSPT-UHFFFAOYSA-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 kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Kaurane diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Kaurane diterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen compound
- 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 | |
---|