Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-11-23 19:39:51 UTC |
---|
Updated at | 2021-08-19 23:59:20 UTC |
---|
NP-MRD ID | NP0002765 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 1,4-Cyclohexanedione |
---|
Provided By | BMRB![BMRB logo](/attributions/logo_bmrb.svg) |
---|
Description | Cyclohexane-1,4-dione is also known as 1,4-dioxocyclohexane or tetrahydroquinone. Cyclohexane-1,4-dione 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 2006 (PMID: 16504460). Based on a literature review very few articles have been published on cyclohexane-1,4-dione (PMID: 17984079) (PMID: 31995263) (PMID: 18794783) (PMID: 18642947). |
---|
Structure | InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2 |
---|
Synonyms | Value | Source |
---|
1,4-Cyclohexanedione | ChEBI | 1,4-Dioxocyclohexane | ChEBI | Tetrahydroquinone | ChEBI |
|
---|
Chemical Formula | C6H8O2 |
---|
Average Mass | 112.1280 Da |
---|
Monoisotopic Mass | 112.05243 Da |
---|
IUPAC Name | cyclohexane-1,4-dione |
---|
Traditional Name | 1,4-cyclohexanedione |
---|
CAS Registry Number | Not Available |
---|
SMILES | O=C1CCC(=O)CC1 |
---|
InChI Identifier | InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2 |
---|
InChI Key | DCZFGQYXRKMVFG-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Classification | Not classified |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | |
---|
Predicted Properties | |
---|
External Links |
---|
HMDB ID | HMDB0187593 |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FoodDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 11995 |
---|
KEGG Compound ID | C08063 |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | 1,4-Cyclohexanedione |
---|
METLIN ID | Not Available |
---|
PubChem Compound | Not Available |
---|
PDB ID | Not Available |
---|
ChEBI ID | 28286 |
---|
Good Scents ID | rw1148601 |
---|
References |
---|
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 ]
- Murakami K, Haneda M, Naruse M, Yoshino M: Prooxidant action of rhodizonic acid: transition metal-dependent generation of reactive oxygen species causing the formation of 8-hydroxy-2'-deoxyguanosine formation in DNA. Toxicol In Vitro. 2006 Sep;20(6):910-4. doi: 10.1016/j.tiv.2006.01.009. Epub 2006 Feb 28. [PubMed:16504460 ]
- Chao P, Chen H, Zhu Y, Lai H, Mo D, Zheng N, Chang X, Meng H, He F: A Benzo[1,2-b:4,5-c']Dithiophene-4,8-Dione-Based Polymer Donor Achieving an Efficiency Over 16. Adv Mater. 2020 Mar;32(10):e1907059. doi: 10.1002/adma.201907059. Epub 2020 Jan 29. [PubMed:31995263 ]
- Griesbeck AG, Hoinck LO, Lex J, Neudorfl J, Blunk D, El-Idreesy TT: 1,2,5,10,11,14-hexaoxadispiro[5.2.5.2]hexadecanes: novel spirofused bis-trioxane peroxides. Molecules. 2008 Aug 19;13(8):1743-58. doi: 10.3390/molecules13081743. [PubMed:18794783 ]
- Neumann MA: Tailor-made force fields for crystal-structure prediction. J Phys Chem B. 2008 Aug 14;112(32):9810-29. doi: 10.1021/jp710575h. Epub 2008 Jul 22. [PubMed:18642947 ]
|
---|