| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 03:24:25 UTC |
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| Update Date | 2016-11-09 01:20:43 UTC |
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| Accession Number | CHEM032458 |
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| Identification |
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| Common Name | Pisatoside |
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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 | C10H15NO7 |
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| Average Molecular Mass | 261.230 g/mol |
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| Monoisotopic Mass | 261.085 g/mol |
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| CAS Registry Number | 18814-39-6 |
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| IUPAC Name | (2R,3S,4R,5R,6S)-2-[(2-hydroxy-3H-pyrrol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | (2R,3S,4R,5R,6S)-2-[(2-hydroxy-3H-pyrrol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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| SMILES | [H]C1(O[C@@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)C=CN=C1O |
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| InChI Identifier | InChI=1S/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h1-2,4-8,10,12-15H,3H2,(H,11,16)/t4?,5-,6-,7+,8-,10-/m0/s1 |
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| InChI Key | FHWQHJHJIXDREE-XPZKLCHOSA-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
- O-glycosyl compound
- Oxane
- Monosaccharide
- Cyclic carboximidic acid
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Acetal
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organonitrogen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic 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 | splash10-0w30-5970000000-c5c015922d3c2a1dba3f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-8910000000-e53b3fdc9db70bdde500 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f89-9300000000-21f7b4c70130bbc9cc8c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dj-9580000000-cb4e3787c9fcdf74db11 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9210000000-7a7b99d63f725f97dfb5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-b7310b165d6ece494acc | 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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