| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-26 00:15:45 UTC |
|---|
| Update Date | 2016-11-09 01:18:37 UTC |
|---|
| Accession Number | CHEM028163 |
|---|
| Identification |
|---|
| Common Name | 6-Galloylglucose |
|---|
| Class | Small Molecule |
|---|
| Description | 6-Galloylglucose is found in green vegetables. 6-Galloylglucose is isolated from commercial rhubarb. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Methyl 6-O-digalloyl-b-D-glucopyranoside | HMDB |
|
|---|
| Chemical Formula | C13H16O10 |
|---|
| Average Molecular Mass | 332.260 g/mol |
|---|
| Monoisotopic Mass | 332.074 g/mol |
|---|
| CAS Registry Number | 34781-46-9 |
|---|
| IUPAC Name | 2-[2-(dimethylamino)ethoxy]-3-phenyl-4H-pyrazino[1,2-a]pyrimidin-4-one hydrobromide |
|---|
| Traditional Name | 2-[2-(dimethylamino)ethoxy]-3-phenylpyrazino[1,2-a]pyrimidin-4-one hydrobromide |
|---|
| SMILES | OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O |
|---|
| InChI Identifier | InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2 |
|---|
| InChI Key | VGVDLJNNDOFWKT-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Diazines |
|---|
| Sub Class | Pyrimidines and pyrimidine derivatives |
|---|
| Direct Parent | Pyrimidones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alkyl aryl ether
- Pyrimidone
- Monocyclic benzene moiety
- Pyrazine
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Lactam
- Tertiary amine
- Tertiary aliphatic amine
- Ether
- Azacycle
- Amine
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Hydrobromide
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0hh9-0908000000-f18ec97feeb31733704c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0w2a-0902000000-1c2da31d652cb11cdf20 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-2910000000-9c5ae2ea116a11be1c64 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03e9-1596000000-5732446c02c96bbbd220 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ou-4911000000-a08b60f6ed9346cf45eb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ou-4910000000-acdea2caa4361eb30141 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00l2-0649000000-84c350406562a9b01306 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0w4l-0591000000-5b9f485bc1e1acf9c92a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-1950000000-30770637042c6bd89bd9 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0034051 |
|---|
| FooDB ID | FDB018911 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | 80167 |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 88847 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
