| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:58:25 UTC |
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| Update Date | 2016-11-09 01:18:16 UTC |
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| Accession Number | CHEM026414 |
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| Identification |
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| Common Name | 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside |
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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 | | Value | Source |
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| 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one b-D-glucopyranoside | Generator | | 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one β-D-glucopyranoside | Generator |
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| Chemical Formula | C15H18ClNO9 |
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| Average Molecular Mass | 391.758 g/mol |
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| Monoisotopic Mass | 391.067 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 5-chloro-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one |
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| Traditional Name | 5-chloro-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one |
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| SMILES | COC1=CC2=C(NC(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(Cl)=C1 |
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| InChI Identifier | InChI=1S/C15H18ClNO9/c1-23-5-2-6(16)9-7(3-5)24-15(13(22)17-9)26-14-12(21)11(20)10(19)8(4-18)25-14/h2-3,8,10-12,14-15,18-21H,4H2,1H3,(H,17,22)/t8-,10-,11+,12-,14+,15?/m1/s1 |
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| InChI Key | KBVVPFFIPFKXPL-BOBQXRSHSA-N |
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| Chemical Taxonomy |
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| 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. |
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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 | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | O-glycosyl compounds |
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| Alternative Parents | |
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| Substituents | - Hexose monosaccharide
- Benzoxazinone
- O-glycosyl compound
- Benzomorpholine
- Benzoxazine
- Anisole
- Alkyl aryl ether
- Benzenoid
- Aryl chloride
- Aryl halide
- Monosaccharide
- Oxane
- Oxazinane
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Lactam
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Ether
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Alcohol
- Organopnictogen compound
- Primary alcohol
- Hydrocarbon derivative
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | splash10-001i-0495000000-ea07fbdda018c25c40a6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-1492000000-7630a79066b0aef7fb41 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01pk-5980000000-1fd7263ab33d3c4fac41 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0037-1966000000-9b9e7158625db0e5c1ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-020r-3973000000-b7a543e93c93d1501b0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9500000000-2acc3baaf9c092db3857 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0091000000-bc89afb283b6bc5e7d68 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-f370ce3be1bd39e3523e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01z9-1490000000-f72f6e7cede92220093a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0149000000-6a8102fe28d14410c202 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06rt-5972000000-f3ce4fa86e64f6502a0d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9130000000-1e56de492cf3f9c7ee73 | 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 | HMDB0303072 |
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| FooDB ID | FDB007629 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | 59696438 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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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