| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 03:47:34 UTC |
|---|
| Update Date | 2016-11-09 01:15:29 UTC |
|---|
| Accession Number | CHEM016919 |
|---|
| Identification |
|---|
| Common Name | Tribenoside |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Ciba 21401 ba | MeSH | | Tribenoside, (beta)-isomer | MeSH | | Glyvenol | MeSH | | Tribenol | MeSH | | Tribenoside | MeSH | | Tribenoside, (alpha)-isomer | MeSH | | Ciba 21401-ba | MeSH | | Ethyl 3,5,6-tri-O-benzyl-D-glucofuranoside | MeSH |
|
|---|
| Chemical Formula | C29H34O6 |
|---|
| Average Molecular Mass | 478.585 g/mol |
|---|
| Monoisotopic Mass | 478.236 g/mol |
|---|
| CAS Registry Number | 10310-32-4 |
|---|
| IUPAC Name | (2R,3R,4R,5R)-4-(benzyloxy)-5-[1,2-bis(benzyloxy)ethyl]-2-ethoxyoxolan-3-ol |
|---|
| Traditional Name | (2R,3R,4R,5R)-4-(benzyloxy)-5-[1,2-bis(benzyloxy)ethyl]-2-ethoxyoxolan-3-ol |
|---|
| SMILES | [H]C(COCC1=CC=CC=C1)(OCC1=CC=CC=C1)[C@@]1([H])O[C@@]([H])(OCC)[C@]([H])(O)[C@@]1([H])OCC1=CC=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25?,26-,27-,28-,29-/m1/s1 |
|---|
| InChI Key | ULLNJSBQMBKOJH-SCNPRXQJSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Carbohydrates and carbohydrate conjugates |
|---|
| Direct Parent | O-glycosyl compounds |
|---|
| Alternative Parents | |
|---|
| Substituents | - O-glycosyl compound
- Benzylether
- Benzenoid
- Monosaccharide
- Monocyclic benzene moiety
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Acetal
- Hydrocarbon derivative
- Alcohol
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic 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 | splash10-004l-6023900000-69a373c33a930556050c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0005-9002100000-0379669b9c7bab1d4728 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9201000000-3ed3b37e4ba05ff87c60 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002r-4497800000-7e8c764617e76f3807ed | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05ra-6449400000-6f5faf623c87425ae8a9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052b-5953000000-93cc265cc3401ddd1e7e | 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 | 5284629 |
|---|
| 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 |
|---|
