| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-28 04:22:30 UTC |
|---|
| Updated at | 2022-04-28 04:22:30 UTC |
|---|
| NP-MRD ID | NP0059100 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | [7'R(S),9R,10S]-2',3'-Didehydro-7'-deoxo-2'-deoxy-9,10-epoxy-9,10-dihydro-4'-hydroxy-7'-(1-hydroxyethyl)verrucarin A |
|---|
| Description | [7'R(S),9R,10S]-2',3'-Didehydro-7'-deoxo-2'-deoxy-9,10-epoxy-9,10-dihydro-4'-hydroxy-7'-(1-hydroxyethyl)verrucarin A is found in Baccharis megapotamica. |
|---|
| Structure | C[C@@H](O)[C@@H]1OC[C@@H](O)\C(C)=C\C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)C=C\C=C/1)[C@]3(C)[C@]21CO1 InChI=1S/C29H38O10/c1-16-11-23(33)35-14-28-10-9-26(3)24(39-26)25(28)38-21-12-20(27(28,4)29(21)15-36-29)37-22(32)8-6-5-7-19(17(2)30)34-13-18(16)31/h5-8,11,17-21,24-25,30-31H,9-10,12-15H2,1-4H3/b7-5-,8-6+,16-11+/t17-,18-,19-,20+,21+,24-,25-,26+,27+,28-,29+/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C29H38O10 |
|---|
| Average Mass | 546.6130 Da |
|---|
| Monoisotopic Mass | 546.24650 Da |
|---|
| IUPAC Name | (1'S,2S,3'S,4'R,6'S,9'R,13'E,15'S,18'R,19'E,21'E,25'S,26'R)-15'-hydroxy-18'-[(1R)-1-hydroxyethyl]-6',14',26'-trimethyl-2',5',11',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0^{3,9}.0^{4,6}.0^{9,26}]octacosane]-13',19',21'-triene-12',23'-dione |
|---|
| Traditional Name | (1'S,2S,3'S,4'R,6'S,9'R,13'E,15'S,18'R,19'E,21'E,25'S,26'R)-15'-hydroxy-18'-[(1R)-1-hydroxyethyl]-6',14',26'-trimethyl-2',5',11',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0^{3,9}.0^{4,6}.0^{9,26}]octacosane]-13',19',21'-triene-12',23'-dione |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C[C@@H](O)[C@@H]1OC[C@@H](O)\C(C)=C\C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)C=C\C=C/1)[C@]3(C)[C@]21CO1 |
|---|
| InChI Identifier | InChI=1S/C29H38O10/c1-16-11-23(33)35-14-28-10-9-26(3)24(39-26)25(28)38-21-12-20(27(28,4)29(21)15-36-29)37-22(32)8-6-5-7-19(17(2)30)34-13-18(16)31/h5-8,11,17-21,24-25,30-31H,9-10,12-15H2,1-4H3/b7-5-,8-6+,16-11+/t17-,18-,19-,20+,21+,24-,25-,26+,27+,28-,29+/m1/s1 |
|---|
| InChI Key | BCMTZUVSXCMEJH-QZKIMHEKSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | |
|---|