Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-11 03:34:10 UTC |
---|
Updated at | 2022-09-11 03:34:10 UTC |
---|
NP-MRD ID | NP0309172 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3b,6,9a-trimethyl-3-oxo-1h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-phenanthro[1,2-c]furan-6-carboxylic acid |
---|
Description | 2,6,10-Trimethyl-12-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11(15)-ene-6-carboxylic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3b,6,9a-trimethyl-3-oxo-1h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-phenanthro[1,2-c]furan-6-carboxylic acid is found in Spongia matamata. 2,6,10-Trimethyl-12-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11(15)-ene-6-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC12CCCC(C)(C1CCC1(C)C2CCC2=C1C(=O)OC2)C(O)=O InChI=1S/C20H28O4/c1-18-8-4-9-20(3,17(22)23)14(18)7-10-19(2)13(18)6-5-12-11-24-16(21)15(12)19/h13-14H,4-11H2,1-3H3,(H,22,23) |
---|
Synonyms | Value | Source |
---|
2,6,10-Trimethyl-12-oxo-13-oxatetracyclo[8.7.0.0,.0,]heptadec-11(15)-ene-6-carboxylate | Generator | 2,6,10-Trimethyl-12-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-ene-6-carboxylate | Generator |
|
---|
Chemical Formula | C20H28O4 |
---|
Average Mass | 332.4400 Da |
---|
Monoisotopic Mass | 332.19876 Da |
---|
IUPAC Name | 2,6,10-trimethyl-12-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-ene-6-carboxylic acid |
---|
Traditional Name | 2,6,10-trimethyl-12-oxo-13-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-ene-6-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC12CCCC(C)(C1CCC1(C)C2CCC2=C1C(=O)OC2)C(O)=O |
---|
InChI Identifier | InChI=1S/C20H28O4/c1-18-8-4-9-20(3,17(22)23)14(18)7-10-19(2)13(18)6-5-12-11-24-16(21)15(12)19/h13-14H,4-11H2,1-3H3,(H,22,23) |
---|
InChI Key | GSAAVBGTKPELAN-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Diterpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Diterpene lactone
- Diterpenoid
- Spongiane diterpenoid
- 4-carboxy steroid
- Steroid acid
- 16-oxasteroid
- Steroid
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 | |
---|