Record Information |
---|
Version | 2.0 |
---|
Created at | 2021-01-05 22:55:22 UTC |
---|
Updated at | 2021-07-15 17:14:57 UTC |
---|
NP-MRD ID | NP0013610 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Erinaceolactone C |
---|
Provided By | NPAtlas |
---|
Description | Erinaceolactone C is found in Hericium erinaceus. It was first documented in 2015 (PMID: 25534373). Based on a literature review very few articles have been published on (3R,5S)-5-(4-chloro-3,5-dimethoxyphenyl)-3-hydroxyoxolan-2-one (PMID: 32093422). |
---|
Structure | [H]O[C@@]1([H])C(=O)O[C@]([H])(C2=C([H])C(OC([H])([H])[H])=C(Cl)C(OC([H])([H])[H])=C2[H])C1([H])[H] InChI=1S/C12H13ClO5/c1-16-9-3-6(4-10(17-2)11(9)13)8-5-7(14)12(15)18-8/h3-4,7-8,14H,5H2,1-2H3/t7-,8+/m1/s1 |
---|
Synonyms | Value | Source |
---|
((3R,5S)-5-(4-Chloro-3,5-dimethoxyphenyl)-3-hydroxydihydrofuran-2(3H)-one | MeSH |
|
---|
Chemical Formula | C12H13ClO5 |
---|
Average Mass | 272.6800 Da |
---|
Monoisotopic Mass | 272.04515 Da |
---|
IUPAC Name | (3R,5S)-5-(4-chloro-3,5-dimethoxyphenyl)-3-hydroxyoxolan-2-one |
---|
Traditional Name | (3R,5S)-5-(4-chloro-3,5-dimethoxyphenyl)-3-hydroxyoxolan-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(=CC(OC)=C1Cl)[C@@H]1C[C@@H](O)C(=O)O1 |
---|
InChI Identifier | InChI=1S/C12H13ClO5/c1-16-9-3-6(4-10(17-2)11(9)13)8-5-7(14)12(15)18-8/h3-4,7-8,14H,5H2,1-2H3/t7-,8+/m1/s1 |
---|
InChI Key | PIIDBVHDAFZNQD-SFYZADRCSA-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 | |
---|