| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 21:25:52 UTC |
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| Update Date | 2016-11-09 01:17:49 UTC |
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| Accession Number | CHEM024020 |
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| Identification |
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| Common Name | Chakanoside I |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C14H18O7 |
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| Average Molecular Mass | 298.289 g/mol |
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| Monoisotopic Mass | 298.105 g/mol |
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| CAS Registry Number | 1075184-15-4 |
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| IUPAC Name | 1-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethan-1-one |
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| Traditional Name | 1-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethanone |
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| SMILES | OC[C@H]1O[C@@H](OCC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O |
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| InChI Identifier | InChI=1S/C14H18O7/c15-6-10-11(17)12(18)13(19)14(21-10)20-7-9(16)8-4-2-1-3-5-8/h1-5,10-15,17-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1 |
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| InChI Key | CJQCIXJPXYAJCU-RKQHYHRCSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Alkyl-phenylketones |
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| Alternative Parents | |
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| Substituents | - Alkyl-phenylketone
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzoyl
- Aryl alkyl ketone
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- Organic oxide
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000t-0390000000-2aeaa6e4500da8ee6c4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1920000000-eb0cc8b6efe50a82203f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6u-7910000000-38611f70c88cd4a4d8f4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-2590000000-03ab099c744290aa1557 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-7940000000-77c8bc20c56aef3fe29b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-9300000000-422dcaf46a3a00a88eca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0970000000-20a468fc0102ab2a84c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ke-3920000000-1e47fe7718bd0f1b1293 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9400000000-a2ad38d52c1927d95bb4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0190000000-fe502ba8d20d8029e8b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kvk-3930000000-829374cb59c894a6ec46 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056u-9300000000-10ed17d286441bcae851 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0302044 |
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| FooDB ID | FDB001789 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00029930 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 59696252 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 91412699 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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