Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-06 22:24:00 UTC |
---|
Updated at | 2022-09-06 22:24:00 UTC |
---|
NP-MRD ID | NP0238918 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (+)-glucose; 7,8-dihydroxy-2-(2-hydroxyphenyl)-3,5,6-trimethoxychromen-4-one |
---|
Description | (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal; 7,8-dihydroxy-2-(2-hydroxyphenyl)-3,5,6-trimethoxy-4H-chromen-4-one belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. (+)-glucose; 7,8-dihydroxy-2-(2-hydroxyphenyl)-3,5,6-trimethoxychromen-4-one is found in Murraya paniculata. Based on a literature review very few articles have been published on (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal; 7,8-dihydroxy-2-(2-hydroxyphenyl)-3,5,6-trimethoxy-4H-chromen-4-one. |
---|
Structure | OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.COC1=C(O)C(O)=C2OC(=C(OC)C(=O)C2=C1OC)C1=CC=CC=C1O InChI=1S/C18H16O8.C6H12O6/c1-23-16-10-11(20)17(24-2)14(8-6-4-5-7-9(8)19)26-15(10)12(21)13(22)18(16)25-3;7-1-3(9)5(11)6(12)4(10)2-8/h4-7,19,21-22H,1-3H3;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C24H28O14 |
---|
Average Mass | 540.4740 Da |
---|
Monoisotopic Mass | 540.14791 Da |
---|
IUPAC Name | (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal; 7,8-dihydroxy-2-(2-hydroxyphenyl)-3,5,6-trimethoxy-4H-chromen-4-one |
---|
Traditional Name | (+)-glucose; 7,8-dihydroxy-2-(2-hydroxyphenyl)-3,5,6-trimethoxychromen-4-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.COC1=C(O)C(O)=C2OC(=C(OC)C(=O)C2=C1OC)C1=CC=CC=C1O |
---|
InChI Identifier | InChI=1S/C18H16O8.C6H12O6/c1-23-16-10-11(20)17(24-2)14(8-6-4-5-7-9(8)19)26-15(10)12(21)13(22)18(16)25-3;7-1-3(9)5(11)6(12)4(10)2-8/h4-7,19,21-22H,1-3H3;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1 |
---|
InChI Key | APLBBQHNQYBWSK-SSPAHAAFSA-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 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | O-methylated flavonoids |
---|
Direct Parent | 6-O-methylated flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 6-methoxyflavonoid-skeleton
- 5-methoxyflavonoid-skeleton
- 3-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 8-hydroxyflavonoid
- 7-hydroxyflavonoid
- 3-methoxychromone
- Hexose monosaccharide
- Chromone
- 1-benzopyran
- Benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Medium-chain aldehyde
- Alkyl aryl ether
- Benzenoid
- Pyran
- Monosaccharide
- Beta-hydroxy aldehyde
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous ester
- Alpha-hydroxyaldehyde
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Not Available |
---|
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 | |
---|