Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:51 UTC |
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Update date | 2020-02-24 19:10:20 UTC |
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Primary ID | FDB001171 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | D-4-O-Methyl-myo-inositol |
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Description | D-4-O-Methyl-myo-inositol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Based on a literature review very few articles have been published on D-4-O-Methyl-myo-inositol. |
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CAS Number | 6090-97-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H14O6 |
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IUPAC name | (1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol |
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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-/m1/s1 |
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InChI Key | DSCFFEYYQKSRSV-HYBKHIPXSA-N |
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Isomeric SMILES | CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O |
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Average Molecular Weight | 194.1825 |
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Monoisotopic Molecular Weight | 194.07903818 |
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Classification |
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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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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | D-4-O-Methyl-myo-inositol, 5 TMS, GC-MS Spectrum | splash10-014i-0694000000-9eb017e375123d264685 | Spectrum | Predicted GC-MS | D-4-O-Methyl-myo-inositol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0h7i-4900000000-a49a1a34000c6d029ba2 | Spectrum | Predicted GC-MS | D-4-O-Methyl-myo-inositol, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-009m-7131590000-80d056ae2a5ea151f252 | Spectrum | Predicted GC-MS | D-4-O-Methyl-myo-inositol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | D-4-O-Methyl-myo-inositol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-bb4d2ecdce0dc04b10af | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-49945a3e6e17b3711a45 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05di-7900000000-0e8b87d7385a80fa9e17 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-93626cc17042696dcb3d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1900000000-87660e9bdc5010035071 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05dr-9500000000-eaebcb725f72fdacd030 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1900000000-dfb1192d6d428bf6c900 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-9700000000-9adb95852c0c7a246d64 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9000000000-642c074f310761984511 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-b2d0614c4acc67892c33 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-1900000000-a87d8e09ecc6861cfb0c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000g-9000000000-9a20e62be6b376adb20f | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 19101527 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C06353 |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 18266 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29916 |
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CRC / DFC (Dictionary of Food Compounds) ID | BVJ30-B:BVJ26-E |
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EAFUS ID | Not Available |
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Dr. Duke ID | D-ONITOL|(+)-D-ONONITOL|ONONITOL |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Ononitol |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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