Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 02:25:00 UTC |
---|
Updated at | 2022-09-05 02:25:00 UTC |
---|
NP-MRD ID | NP0206239 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 4-(acetyloxy)-6-[7-(acetyloxy)-3-butyl-10-oxotricyclo[5.3.0.0¹,⁴]dec-8-en-2-yl]hex-5-enoate |
---|
Description | Methyl 4-(acetyloxy)-6-[7-(acetyloxy)-3-butyl-10-oxotricyclo[5.3.0.0¹,⁴]Dec-8-en-2-yl]hex-5-enoate belongs to the class of organic compounds known as clavulones and derivatives. These are ester derivatives of prostanoids. methyl 4-(acetyloxy)-6-[7-(acetyloxy)-3-butyl-10-oxotricyclo[5.3.0.0¹,⁴]dec-8-en-2-yl]hex-5-enoate is found in Clavularia viridis. Methyl 4-(acetyloxy)-6-[7-(acetyloxy)-3-butyl-10-oxotricyclo[5.3.0.0¹,⁴]Dec-8-en-2-yl]hex-5-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CCCCC1C2CCC3(OC(C)=O)C=CC(=O)C23C1C=CC(CCC(=O)OC)OC(C)=O InChI=1S/C25H34O7/c1-5-6-7-19-20(10-8-18(31-16(2)26)9-11-23(29)30-4)25-21(19)12-14-24(25,32-17(3)27)15-13-22(25)28/h8,10,13,15,18-21H,5-7,9,11-12,14H2,1-4H3 |
---|
Synonyms | Value | Source |
---|
Methyl 4-(acetyloxy)-6-[7-(acetyloxy)-3-butyl-10-oxotricyclo[5.3.0.0,]dec-8-en-2-yl]hex-5-enoic acid | Generator | Methyl 4-(acetyloxy)-6-[7-(acetyloxy)-3-butyl-10-oxotricyclo[5.3.0.0¹,⁴]dec-8-en-2-yl]hex-5-enoic acid | Generator |
|
---|
Chemical Formula | C25H34O7 |
---|
Average Mass | 446.5400 Da |
---|
Monoisotopic Mass | 446.23045 Da |
---|
IUPAC Name | methyl 4-(acetyloxy)-6-[7-(acetyloxy)-3-butyl-10-oxotricyclo[5.3.0.0¹,⁴]dec-8-en-2-yl]hex-5-enoate |
---|
Traditional Name | methyl 4-(acetyloxy)-6-[7-(acetyloxy)-3-butyl-10-oxotricyclo[5.3.0.0¹,⁴]dec-8-en-2-yl]hex-5-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCC1C2CCC3(OC(C)=O)C=CC(=O)C23C1C=CC(CCC(=O)OC)OC(C)=O |
---|
InChI Identifier | InChI=1S/C25H34O7/c1-5-6-7-19-20(10-8-18(31-16(2)26)9-11-23(29)30-4)25-21(19)12-14-24(25,32-17(3)27)15-13-22(25)28/h8,10,13,15,18-21H,5-7,9,11-12,14H2,1-4H3 |
---|
InChI Key | GNUQDKRCUAQQRE-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 clavulones and derivatives. These are ester derivatives of prostanoids. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Eicosanoids |
---|
Direct Parent | Clavulones and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Clavulone
- Prostaglandin skeleton
- Tricarboxylic acid or derivatives
- Fatty acid methyl ester
- Fatty acid ester
- Methyl ester
- Ketone
- Carboxylic acid ester
- 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 | |
---|