Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-22 05:12:14 UTC |
---|
Update Date | 2016-11-09 01:15:47 UTC |
---|
Accession Number | CHEM018388 |
---|
Identification |
---|
Common Name | Bergenin monohydrate |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | - ToxCast & Tox21 Chemicals
|
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(2S,4R,5S,6S,7R)-5,6,12,14-Tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0,]tetradeca-1(14),10,12-trien-9-one hydric acid | Generator | Bergenin | MeSH | Bergenin hydrate | MeSH | Bergenin, (2alpha,3beta,4alpha,4aalpha,10bbeta)-isomer, sodium salt | MeSH | Bergenin monohydric acid | Generator |
|
---|
Chemical Formula | C14H18O10 |
---|
Average Molecular Mass | 346.288 g/mol |
---|
Monoisotopic Mass | 346.090 g/mol |
---|
CAS Registry Number | 108032-11-7 |
---|
IUPAC Name | (2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one hydrate |
---|
Traditional Name | bergenin hydrate |
---|
SMILES | O.[H][C@]1(CO)O[C@@]2([H])C3=C(O)C(OC)=C(O)C=C3C(=O)O[C@]2([H])[C@@]([H])(O)[C@]1([H])O |
---|
InChI Identifier | InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2/t6-,8-,10+,12+,13-;/m1./s1 |
---|
InChI Key | QCWSXSAFDSGKAT-YOKSUNLASA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzoic acids and derivatives |
---|
Direct Parent | Gallic acid and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Gallic acid or derivatives
- Benzopyran
- Isochromane
- 2-benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monosaccharide
- Oxane
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Polyol
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organic oxide
- Alcohol
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0009000000-dfa828e0572f5d4768ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-dfa828e0572f5d4768ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0009000000-dfa828e0572f5d4768ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-1f7be965919fe30a6256 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0009000000-1f7be965919fe30a6256 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0009000000-1f7be965919fe30a6256 | 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 | Not Available |
---|
FooDB ID | Not Available |
---|
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 | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 201412 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|