Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:39:31 UTC |
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Updated at | 2021-08-12 19:52:02 UTC |
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NP-MRD ID | NP0002752 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | cis-1,2-cyclohexanediol |
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Provided By | BMRB |
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Description | Cis-cyclohexane-1,2-diol is also known as cis-1,2-dihydroxycyclohexane or grandidentol. Cis-cyclohexane-1,2-diol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 1961 (PMID: 13779722). Based on a literature review a small amount of articles have been published on cis-cyclohexane-1,2-diol (PMID: 17984079) (PMID: 1687017) (PMID: 34580694) (PMID: 19719179). |
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Structure | InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+ |
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Synonyms | Value | Source |
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cis-1,2-Cyclohexanediol | ChEBI | cis-1,2-Dihydroxycyclohexane | ChEBI | Grandidentol | ChEBI | cis-Cyclohexane-1,2-diol | KEGG | 1,2-Cyclohexanediol | MeSH | 1,2-Cyclohexanediol, (trans)-isomer | MeSH | trans-1,2-Cyclohexanediol | MeSH | 1,2-Cyclohexanediol, (cis)-isomer | MeSH |
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Chemical Formula | C6H12O2 |
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Average Mass | 116.1600 Da |
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Monoisotopic Mass | 116.08373 Da |
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IUPAC Name | (1R,2S)-cyclohexane-1,2-diol |
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Traditional Name | cis-1,2-cyclohexanediol |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1CCCC[C@H]1O |
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InChI Identifier | InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+ |
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InChI Key | PFURGBBHAOXLIO-OLQVQODUSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Classification | Not classified |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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External Links |
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HMDB ID | Not Available |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 83866 |
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KEGG Compound ID | C12313 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Cyclohexane-1,2-diol |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 32329 |
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Good Scents ID | Not Available |
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References |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- VALENTA Z, KHALEQUE A, RASHID MH: Cis-Cyclohexane-1,2-diol in the beaver gland. Experientia. 1961 Mar 15;17:130. doi: 10.1007/BF02160827. [PubMed:13779722 ]
- Parmar D, Burka LT: Metabolism and disposition of cyclohexanone oxime in male F-344 rats. Drug Metab Dispos. 1991 Nov-Dec;19(6):1101-7. [PubMed:1687017 ]
- Hartwig B, Suhm MA: Subtle hydrogen bonds: benchmarking with OH stretching fundamentals of vicinal diols in the gas phase. Phys Chem Chem Phys. 2021 Oct 6;23(38):21623-21640. doi: 10.1039/d1cp03367k. [PubMed:34580694 ]
- Shinisha CB, Sunoj RB: On the origins of kinetic resolution of cyclohexane-1,2-diols through stereoselective acylation by chiral tetrapeptides. Org Lett. 2009 Aug 6;11(15):3242-5. doi: 10.1021/ol9011822. [PubMed:19719179 ]
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