Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 00:17:01 UTC |
---|
Updated at | 2022-09-10 00:17:02 UTC |
---|
NP-MRD ID | NP0292654 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2r,3r,4s,5s,6r)-2-{[(1r,3s,4s,7r,8s)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0³,⁸]undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
Description | (2R,3R,4S,5S,6R)-2-{[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0³,⁸]Undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (2r,3r,4s,5s,6r)-2-{[(1r,3s,4s,7r,8s)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0³,⁸]undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Pogostemon cablin. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0³,⁸]Undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol. |
---|
Structure | CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]13O InChI=1S/C21H36O7/c1-19(2)12-5-6-20(3)13(8-12)11(4-7-21(19,20)26)10-27-18-17(25)16(24)15(23)14(9-22)28-18/h11-18,22-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,21-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H36O7 |
---|
Average Mass | 400.5120 Da |
---|
Monoisotopic Mass | 400.24610 Da |
---|
IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0^{3,8}]undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
Traditional Name | (2R,3R,4S,5S,6R)-2-{[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0^{3,8}]undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]13O |
---|
InChI Identifier | InChI=1S/C21H36O7/c1-19(2)12-5-6-20(3)13(8-12)11(4-7-21(19,20)26)10-27-18-17(25)16(24)15(23)14(9-22)28-18/h11-18,22-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,21-/m1/s1 |
---|
InChI Key | VATYYKISSHYVBZ-PABDMNKHSA-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | O-glycosyl compounds |
---|
Alternative Parents | |
---|
Substituents | - Hexose monosaccharide
- O-glycosyl compound
- Oxane
- Monosaccharide
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- 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 | |
---|