Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 03:32:43 UTC |
---|
Updated at | 2022-09-10 03:32:43 UTC |
---|
NP-MRD ID | NP0294829 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-(hydroxymethyl)-6-{[7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-octahydronaphthalen-2-yl]oxy}oxane-3,4,5-triol |
---|
Description | 2-(Hydroxymethyl)-6-{[7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-decahydronaphthalen-2-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 2-(Hydroxymethyl)-6-{[7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-decahydronaphthalen-2-yl]oxy}oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(C)(O)C1CCC2(C)CCC(OC3OC(CO)C(O)C(O)C3O)C(=C)C2C1 InChI=1S/C21H36O7/c1-11-13-9-12(20(2,3)26)5-7-21(13,4)8-6-14(11)27-19-18(25)17(24)16(23)15(10-22)28-19/h12-19,22-26H,1,5-10H2,2-4H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H36O7 |
---|
Average Mass | 400.5120 Da |
---|
Monoisotopic Mass | 400.24610 Da |
---|
IUPAC Name | 2-(hydroxymethyl)-6-{[7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-decahydronaphthalen-2-yl]oxy}oxane-3,4,5-triol |
---|
Traditional Name | 2-(hydroxymethyl)-6-{[7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-octahydronaphthalen-2-yl]oxy}oxane-3,4,5-triol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)(O)C1CCC2(C)CCC(OC3OC(CO)C(O)C(O)C3O)C(=C)C2C1 |
---|
InChI Identifier | InChI=1S/C21H36O7/c1-11-13-9-12(20(2,3)26)5-7-21(13,4)8-6-14(11)27-19-18(25)17(24)16(23)15(10-22)28-19/h12-19,22-26H,1,5-10H2,2-4H3 |
---|
InChI Key | SGGXTOQYPKAPMB-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, 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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene glycosides |
---|
Direct Parent | Terpene glycosides |
---|
Alternative Parents | |
---|
Substituents | - Terpene glycoside
- Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Sesquiterpenoid
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Monosaccharide
- Tertiary alcohol
- Secondary alcohol
- Oxacycle
- Polyol
- Acetal
- Organoheterocyclic compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|