Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:07:58 UTC |
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Update Date | 2016-11-09 01:17:44 UTC |
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Accession Number | CHEM023542 |
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Identification |
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Common Name | D-4-O-Methyl-myo-inositol |
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Class | Small Molecule |
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Description | A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2S,3S,4S,5S,6S-isomer). |
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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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(1R,2S,3S,4S,5S,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentol | ChEBI | 4-O-Methyl-myo-inositol | ChEBI | D-Ononitol | ChEBI | Ononitol | ChEBI |
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Chemical Formula | C7H14O6 |
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Average Molecular Mass | 194.183 g/mol |
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Monoisotopic Mass | 194.079 g/mol |
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CAS Registry Number | 6090-97-7 |
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IUPAC Name | (1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol |
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Traditional Name | ononitol |
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SMILES | [H][C@@]1(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC)[C@]([H])(O)[C@@]1([H])O |
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InChI Identifier | InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 |
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InChI Key | DSCFFEYYQKSRSV-GESKJZQWSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. |
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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 | Alcohols and polyols |
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Direct Parent | Cyclohexanols |
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Alternative Parents | |
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Substituents | - Cyclohexanol
- Cyclitol or derivatives
- Cyclic alcohol
- Polyol
- Ether
- Dialkyl ether
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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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 | splash10-0002-0900000000-bb4d2ecdce0dc04b10af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-49945a3e6e17b3711a45 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05di-7900000000-0e8b87d7385a80fa9e17 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-93626cc17042696dcb3d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1900000000-87660e9bdc5010035071 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05dr-9500000000-eaebcb725f72fdacd030 | 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 | C00001166 |
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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 | Pinitol |
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Chemspider ID | Not Available |
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ChEBI ID | 18266 |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | C06352 |
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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 | |
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