Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-01 22:07:17 UTC |
---|
Updated at | 2022-09-01 22:07:17 UTC |
---|
NP-MRD ID | NP0143380 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol |
---|
Description | 2-({2-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol is found in Cistanche tubulosa. 2-({2-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1OC(OC2C(O)C(COC3OC(CO)C(O)C(O)C3O)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O InChI=1S/C26H40O17/c1-9-15(30)18(33)21(36)26(40-9)43-23-17(32)14(8-39-24-20(35)19(34)16(31)13(7-27)41-24)42-25(22(23)37)38-5-4-10-2-3-11(28)12(29)6-10/h2-3,6,9,13-37H,4-5,7-8H2,1H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C26H40O17 |
---|
Average Mass | 624.5890 Da |
---|
Monoisotopic Mass | 624.22655 Da |
---|
IUPAC Name | 2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol |
---|
Traditional Name | 2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1OC(OC2C(O)C(COC3OC(CO)C(O)C(O)C3O)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C26H40O17/c1-9-15(30)18(33)21(36)26(40-9)43-23-17(32)14(8-39-24-20(35)19(34)16(31)13(7-27)41-24)42-25(22(23)37)38-5-4-10-2-3-11(28)12(29)6-10/h2-3,6,9,13-37H,4-5,7-8H2,1H3 |
---|
InChI Key | ASDOWCHSFUIEHY-UHFFFAOYSA-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Oligosaccharides |
---|
Alternative Parents | |
---|
Substituents | - Oligosaccharide
- Glycosyl compound
- O-glycosyl compound
- Tyrosol derivative
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- 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 | |
---|