Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-11 23:51:43 UTC |
---|
Updated at | 2022-09-11 23:51:44 UTC |
---|
NP-MRD ID | NP0321583 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-[(6e)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-en-1-yl]-5-hydroxy-4-methyl-2h-furan-3-one |
---|
Description | 2-[(6e)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-en-1-yl]-5-hydroxy-4-methyl-2h-furan-3-one is found in Cacospongia scalaris and Ircinia oros. |
---|
Structure | CC(CCC\C(C)=C\CCC1=COC(CC2=COC=C2)=C1)CC1OC(O)=C(C)C1=O InChI=1S/C25H32O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h7,10-11,13,15-16,18,23,27H,4-6,8-9,12,14H2,1-3H3/b17-7+ |
---|
Synonyms | Not Available |
---|
Chemical Formula | C25H32O5 |
---|
Average Mass | 412.5260 Da |
---|
Monoisotopic Mass | 412.22497 Da |
---|
IUPAC Name | 2-[(6E)-9-{5-[(furan-3-yl)methyl]furan-3-yl}-2,6-dimethylnon-6-en-1-yl]-5-hydroxy-4-methyl-2,3-dihydrofuran-3-one |
---|
Traditional Name | 2-[(6E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-en-1-yl]-5-hydroxy-4-methyl-2H-furan-3-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(CCC\C(C)=C\CCC1=COC(CC2=COC=C2)=C1)CC1OC(O)=C(C)C1=O |
---|
InChI Identifier | InChI=1S/C25H32O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h7,10-11,13,15-16,18,23,27H,4-6,8-9,12,14H2,1-3H3/b17-7+ |
---|
InChI Key | FKJQPECZRUZNCH-REZTVBANSA-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 |
---|
Classification | Not classified |
---|
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 | |
---|