| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 03:12:12 UTC |
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| Update Date | 2016-11-09 01:19:25 UTC |
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| Accession Number | CHEM032187 |
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| Identification |
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| Common Name | Zeanoside B |
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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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| 2-Hydroxy-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-4-carboxylate | Generator |
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| Chemical Formula | C16H17NO9 |
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| Average Molecular Mass | 367.310 g/mol |
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| Monoisotopic Mass | 367.090 g/mol |
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| CAS Registry Number | 113202-67-8 |
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| IUPAC Name | 2-hydroxy-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-4-carboxylic acid |
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| Traditional Name | 2-hydroxy-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-4-carboxylic acid |
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| SMILES | [H][C@@]1(CO)O[C@]([H])(OC2=CC=CC3=C2N=C(O)C=C3C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O |
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| InChI Identifier | InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t9-,12-,13+,14-,16-/m0/s1 |
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| InChI Key | GRKTWUMXBYWXNZ-WHTUASHISA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Phenolic glycosides |
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| Alternative Parents | |
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| Substituents | - Phenolic glycoside
- Quinoline-4-carboxylic acid
- Hexose monosaccharide
- O-glycosyl compound
- Quinolone
- Quinoline
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Hydroxypyridine
- Monosaccharide
- Oxane
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Azacycle
- Polyol
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Acetal
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organic nitrogen compound
- Alcohol
- Primary alcohol
- Organic oxide
- 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 | splash10-0pvr-0659000000-eb8fce342bdee08eb26e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0931000000-7db5846053ad6b9db3d3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-1910000000-a74322125104337cb381 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gb9-1359000000-f3ec4b77acd26d18a722 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-1985000000-e4f8875e814823faef18 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-114i-3930000000-d92b9b0c28862cbfdbe7 | 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 | Not Available |
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| FooDB ID | Not Available |
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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 | Not Available |
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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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