| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-28 01:11:00 UTC |
|---|
| Updated at | 2022-04-28 01:11:00 UTC |
|---|
| NP-MRD ID | NP0055007 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | Zeatin riboside-O-glucoside |
|---|
| Description | (2S,3S,4R,5S,6S)-2-{[(2E)-4-({9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Zeatin riboside-O-glucoside is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on (2S,3S,4R,5S,6S)-2-{[(2E)-4-({9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. |
|---|
| Structure | C\C(CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)=C/CNC1=C2N=CN([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C21H31N5O10 |
|---|
| Average Mass | 513.5040 Da |
|---|
| Monoisotopic Mass | 513.20709 Da |
|---|
| IUPAC Name | (2S,3S,4R,5S,6S)-2-{[(2E)-4-({9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|
| Traditional Name | (2S,3S,4R,5S,6S)-2-{[(2E)-4-({9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C\C(CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)=C/CNC1=C2N=CN([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 |
|---|
| InChI Identifier | InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1 |
|---|
| InChI Key | MVMBTNNVZQRZQT-UPHATXTLSA-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 purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Nucleosides, nucleotides, and analogues |
|---|
| Class | Purine nucleosides |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Purine nucleosides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Purine nucleoside
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Alkyl glycoside
- 6-alkylaminopurine
- O-glycosyl compound
- N-glycosyl compound
- Glycosyl compound
- 6-aminopurine
- Purine
- Imidazopyrimidine
- Secondary aliphatic/aromatic amine
- Aminopyrimidine
- Fatty acyl
- Imidolactam
- Pyrimidine
- Oxane
- N-substituted imidazole
- Monosaccharide
- Heteroaromatic compound
- Tetrahydrofuran
- Imidazole
- Azole
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Polyol
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic 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 | |
|---|