| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2021-01-05 23:09:26 UTC |
|---|
| Updated at | 2021-07-15 17:15:39 UTC |
|---|
| NP-MRD ID | NP0013857 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 3-nitroasterric acid |
|---|
| Provided By | NPAtlas |
|---|
| Description | 3-nitroasterric acid is found in Pseudogymnoascus sp. 3-nitroasterric acid was first documented in 2015 (PMID: 25732560). Based on a literature review very few articles have been published on 2-hydroxy-6-[4-hydroxy-6-methoxy-2-(methoxycarbonyl)-3-nitrophenoxy]-4-methylbenzoic acid. |
|---|
| Structure | [H]OC(=O)C1=C(O[H])C([H])=C(C([H])=C1OC1=C(C(=O)OC([H])([H])[H])C(=C(O[H])C([H])=C1OC([H])([H])[H])[N+]([O-])=O)C([H])([H])[H] InChI=1S/C17H15NO10/c1-7-4-8(19)12(16(21)22)10(5-7)28-15-11(26-2)6-9(20)14(18(24)25)13(15)17(23)27-3/h4-6,19-20H,1-3H3,(H,21,22) |
|---|
| Synonyms | | Value | Source |
|---|
| 2-Hydroxy-6-[4-hydroxy-6-methoxy-2-(methoxycarbonyl)-3-nitrophenoxy]-4-methylbenzoate | Generator | | 3-Nitroasterrate | Generator |
|
|---|
| Chemical Formula | C17H15NO10 |
|---|
| Average Mass | 393.3040 Da |
|---|
| Monoisotopic Mass | 393.06960 Da |
|---|
| IUPAC Name | {[3-(2-carboxy-3-hydroxy-5-methylphenoxy)-6-hydroxy-4-methoxy-2-(methoxycarbonyl)phenyl]nitro}-lambda1-oxidanyl |
|---|
| Traditional Name | [3-(2-carboxy-3-hydroxy-5-methylphenoxy)-6-hydroxy-4-methoxy-2-(methoxycarbonyl)phenylnitro]-lambda1-oxidanyl |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC(=O)C1=C(C(O)=CC(OC)=C1OC1=CC(C)=CC(O)=C1C(O)=O)[N+]([O-])=O |
|---|
| InChI Identifier | InChI=1S/C17H15NO10/c1-7-4-8(19)12(16(21)22)10(5-7)28-15-11(26-2)6-9(20)14(18(24)25)13(15)17(23)27-3/h4-6,19-20H,1-3H3,(H,21,22) |
|---|
| InChI Key | LIOYDERPRTXVRL-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, 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 | |
|---|