Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 07:17:15 UTC |
---|
Updated at | 2022-04-28 07:17:15 UTC |
---|
NP-MRD ID | NP0062705 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 12-Hydroxynerolidol 3-O-beta-D-2'-acetylglucoside |
---|
Description | [(2R,3S,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-{[(3R,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methyl acetate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 12-Hydroxynerolidol 3-O-beta-D-2'-acetylglucoside is found in Gaillardia aestivalis. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-{[(3R,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methyl acetate. |
---|
Structure | CC(=O)OC[C@H]1O[C@@H](O[C@](C)(CC\C=C(/C)CC\C=C(/C)CO)C=C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O InChI=1S/C25H40O9/c1-7-25(6,13-9-12-16(2)10-8-11-17(3)14-26)34-24-23(32-19(5)28)22(30)21(29)20(33-24)15-31-18(4)27/h7,11-12,20-24,26,29-30H,1,8-10,13-15H2,2-6H3/b16-12+,17-11+/t20-,21-,22+,23-,24+,25+/m1/s1 |
---|
Synonyms | Value | Source |
---|
[(2R,3S,4S,5R,6S)-5-(Acetyloxy)-3,4-dihydroxy-6-{[(3R,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methyl acetic acid | Generator |
|
---|
Chemical Formula | C25H40O9 |
---|
Average Mass | 484.5860 Da |
---|
Monoisotopic Mass | 484.26723 Da |
---|
IUPAC Name | [(2R,3S,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-{[(3R,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methyl acetate |
---|
Traditional Name | [(2R,3S,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-{[(3R,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC[C@H]1O[C@@H](O[C@](C)(CC\C=C(/C)CC\C=C(/C)CO)C=C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O |
---|
InChI Identifier | InChI=1S/C25H40O9/c1-7-25(6,13-9-12-16(2)10-8-11-17(3)14-26)34-24-23(32-19(5)28)22(30)21(29)20(33-24)15-31-18(4)27/h7,11-12,20-24,26,29-30H,1,8-10,13-15H2,2-6H3/b16-12+,17-11+/t20-,21-,22+,23-,24+,25+/m1/s1 |
---|
InChI Key | ZZRXUBHGMJNKEB-PSTDGFACSA-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 |
---|
Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acyl glycosides |
---|
Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
---|
Alternative Parents | |
---|
Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Sesquiterpenoid
- Farsesane sesquiterpenoid
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty alcohol
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|