Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-12-09 04:12:46 UTC |
---|
Updated at | 2021-07-15 16:57:29 UTC |
---|
NP-MRD ID | NP0007398 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Inonoblin B |
---|
Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
---|
Description | Inonoblin B is found in Inonotus obliquus. It was first documented in 2007 (PMID: 17980585). Based on a literature review very few articles have been published on 3-(1-acetyl-1,5,6-trihydroxy-1H-inden-2-yl)-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione. |
---|
Structure | [H]OC1=C(O[H])C([H])=C2C(C([H])=C(C3=C([H])C4=C(C(=O)O3)C3=C([H])C(O[H])=C(O[H])C([H])=C3C(=O)O4)[C@]2(O[H])C(=O)C([H])([H])[H])=C1[H] InChI=1S/C23H14O10/c1-8(24)23(31)12-6-17(28)14(25)3-9(12)2-13(23)18-7-19-20(22(30)32-18)10-4-15(26)16(27)5-11(10)21(29)33-19/h2-7,25-28,31H,1H3/t23-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C23H14O10 |
---|
Average Mass | 450.3550 Da |
---|
Monoisotopic Mass | 450.05870 Da |
---|
IUPAC Name | 3-[(1S)-1-acetyl-1,5,6-trihydroxy-1H-inden-2-yl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione |
---|
Traditional Name | 3-[(1S)-1-acetyl-1,5,6-trihydroxyinden-2-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)C1(O)C2=CC(O)=C(O)C=C2C=C1C1=CC2=C(C(=O)O1)C1=CC(O)=C(O)C=C1C(=O)O2 |
---|
InChI Identifier | InChI=1S/C23H14O10/c1-8(24)23(31)12-6-17(28)14(25)3-9(12)2-13(23)18-7-19-20(22(30)32-18)10-4-15(26)16(27)5-11(10)21(29)33-19/h2-7,25-28,31H,1H3 |
---|
InChI Key | NITFEFGLVNCSOC-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 | |
---|