Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 05:55:18 UTC |
---|
Updated at | 2022-09-07 05:55:18 UTC |
---|
NP-MRD ID | NP0244996 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 6-[(1s,3ar,4s,6ar)-4-hydroxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-ol |
---|
Description | (+)-Saminol belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 6-[(1s,3ar,4s,6ar)-4-hydroxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-5-ol is found in Sesamum indicum. It was first documented in 2006 (PMID: 17002423). Based on a literature review very few articles have been published on (+)-Saminol. |
---|
Structure | O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC2=C(OCO2)C=C1O InChI=1S/C13H14O6/c14-9-2-11-10(18-5-19-11)1-6(9)12-7-3-17-13(15)8(7)4-16-12/h1-2,7-8,12-15H,3-5H2/t7-,8-,12+,13-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C13H14O6 |
---|
Average Mass | 266.2490 Da |
---|
Monoisotopic Mass | 266.07904 Da |
---|
IUPAC Name | 6-[(1S,3aR,4S,6aR)-4-hydroxy-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol |
---|
Traditional Name | 6-[(1S,3aR,4S,6aR)-4-hydroxy-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC2=C(OCO2)C=C1O |
---|
InChI Identifier | InChI=1S/C13H14O6/c14-9-2-11-10(18-5-19-11)1-6(9)12-7-3-17-13(15)8(7)4-16-12/h1-2,7-8,12-15H,3-5H2/t7-,8-,12+,13-/m0/s1 |
---|
InChI Key | WQXKWXBSRXGYLX-VLIVSTDHSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzodioxoles |
---|
Sub Class | Not Available |
---|
Direct Parent | Benzodioxoles |
---|
Alternative Parents | |
---|
Substituents | - Benzodioxole
- Furofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Oxolane
- Hemiacetal
- Oxacycle
- Ether
- Dialkyl ether
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
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 | |
---|