Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 20:19:04 UTC |
---|
Updated at | 2022-04-28 20:19:04 UTC |
---|
NP-MRD ID | NP0074997 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4'-Deoxykanokoside C |
---|
Description | (1S,2S,4S,5S,6S,7S)-10-({[(2S,3S,4S,6R)-3,4-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]Dec-9-en-7-yl (2S)-2-methylbutanoate 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. 4'-Deoxykanokoside C is found in Centranthus longiflorus ssp.longiflorus. Based on a literature review very few articles have been published on (1S,2S,4S,5S,6S,7S)-10-({[(2S,3S,4S,6R)-3,4-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]Dec-9-en-7-yl (2S)-2-methylbutanoate. |
---|
Structure | CC[C@H](C)C(=O)O[C@@H]1OC=C(CO[C@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@H](O)[C@@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12 InChI=1S/C27H42O16/c1-3-10(2)23(35)43-24-16-15(21-22(42-21)27(16,36)9-29)11(6-37-24)7-38-25-17(31)13(30)4-12(40-25)8-39-26-20(34)19(33)18(32)14(5-28)41-26/h6,10,12-22,24-26,28-34,36H,3-5,7-9H2,1-2H3/t10-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21-,22-,24-,25-,26+,27+/m0/s1 |
---|
Synonyms | Value | Source |
---|
(1S,2S,4S,5S,6S,7S)-10-({[(2S,3S,4S,6R)-3,4-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0,]dec-9-en-7-yl (2S)-2-methylbutanoic acid | Generator |
|
---|
Chemical Formula | C27H42O16 |
---|
Average Mass | 622.6170 Da |
---|
Monoisotopic Mass | 622.24729 Da |
---|
IUPAC Name | (1S,2S,4S,5S,6S,7S)-10-({[(2S,3S,4S,6R)-3,4-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0^{2,4}]dec-9-en-7-yl (2S)-2-methylbutanoate |
---|
Traditional Name | (1S,2S,4S,5S,6S,7S)-10-({[(2S,3S,4S,6R)-3,4-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0^{2,4}]dec-9-en-7-yl (2S)-2-methylbutanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC[C@H](C)C(=O)O[C@@H]1OC=C(CO[C@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@H](O)[C@@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12 |
---|
InChI Identifier | InChI=1S/C27H42O16/c1-3-10(2)23(35)43-24-16-15(21-22(42-21)27(16,36)9-29)11(6-37-24)7-38-25-17(31)13(30)4-12(40-25)8-39-26-20(34)19(33)18(32)14(5-28)41-26/h6,10,12-22,24-26,28-34,36H,3-5,7-9H2,1-2H3/t10-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21-,22-,24-,25-,26+,27+/m0/s1 |
---|
InChI Key | AMTCLRIJFBDNSG-IPLCQPTQSA-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 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 | - O-glycosyl compound
- Fatty acid ester
- Fatty acyl
- Oxane
- Monosaccharide
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- 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 | |
---|