| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2021-01-05 23:43:47 UTC |
|---|
| Updated at | 2021-07-15 17:17:45 UTC |
|---|
| NP-MRD ID | NP0014610 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | Pestaloporonin A |
|---|
| Provided By | NPAtlas |
|---|
| Description | Pestaloporonin A is found in Pestalotiopsis sp. |
|---|
| Structure | [H]OC([H])([H])C1=C([H])/C([H])([H])C(C(=O)[C@@]([H])(O[H])C([H])([H])C2=C([H])[C@]([H])(OC([H])([H])[H])[C@]\1([H])OC2([H])[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C16H24O5/c1-16(2)5-4-11(8-17)14-13(20-3)7-10(9-21-14)6-12(18)15(16)19/h4,7,12-14,17-18H,5-6,8-9H2,1-3H3/b11-4-/t12-,13-,14+/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C16H24O5 |
|---|
| Average Mass | 296.3630 Da |
|---|
| Monoisotopic Mass | 296.16237 Da |
|---|
| IUPAC Name | (3S,7Z,9R,13S)-3-hydroxy-8-(hydroxymethyl)-13-methoxy-5,5-dimethyl-10-oxabicyclo[7.2.2]trideca-1(12),7-dien-4-one |
|---|
| Traditional Name | (3S,7Z,9R,13S)-3-hydroxy-8-(hydroxymethyl)-13-methoxy-5,5-dimethyl-10-oxabicyclo[7.2.2]trideca-1(12),7-dien-4-one |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1C=C2COC1\C(CO)=C/CC(C)(C)C(=O)C(O)C2 |
|---|
| InChI Identifier | InChI=1S/C16H24O5/c1-16(2)5-4-11(8-17)14-13(20-3)7-10(9-21-14)6-12(18)15(16)19/h4,7,12-14,17-18H,5-6,8-9H2,1-3H3/b11-4- |
|---|
| InChI Key | OVMHQWGGGYITNW-WCIBSUBMSA-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 | |
|---|