Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-11-12 23:44:23 UTC |
---|
Updated at | 2021-11-26 17:44:41 UTC |
---|
NP-MRD ID | NP0044036 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Robustaside B |
---|
Description | 136172-60-6 Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Robustaside B is found in Grevillea robusta, Grevillea robusta A.Cunn, Pedicularis densispica, Vaccinium arctostaphylos, Vaccinium dunalianum, Veronica turrilliana, Viburnum dilatatum and Viburnum wrightii. It was first documented in 2000 (PMID: 10656423). Based on a literature review very few articles have been published on 136172-60-6. |
---|
Structure | O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H22O10 |
---|
Average Mass | 434.3970 Da |
---|
Monoisotopic Mass | 434.12130 Da |
---|
IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
---|
Traditional Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O |
---|
InChI Identifier | InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1 |
---|
InChI Key | OONDLKCAZJZRCW-CTPWMPFQSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Phenolic glycosides |
---|
Alternative Parents | |
---|
Substituents | - Phenolic glycoside
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- O-glycosyl compound
- 4-alkoxyphenol
- Phenoxy compound
- Catechol
- Phenol ether
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Oxane
- Monosaccharide
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic 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 | |
---|