Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-08 18:16:05 UTC |
---|
Updated at | 2022-09-08 18:16:06 UTC |
---|
NP-MRD ID | NP0271846 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3s,6s)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-hydroxy-6-(prop-1-en-2-yl)oxan-2-one |
---|
Description | (-)-Chizhine C belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. It was first documented in 1993 (PMID: 36108117). Based on a literature review a significant number of articles have been published on (-)-chizhine C (PMID: 36109160) (PMID: 36108119) (PMID: 36109147) (PMID: 36109142). |
---|
Structure | CC(=C)[C@@H]1CC[C@](O)(CC(=O)C2=CC(O)=CC=C2O)C(=O)O1 InChI=1S/C16H18O6/c1-9(2)14-5-6-16(21,15(20)22-14)8-13(19)11-7-10(17)3-4-12(11)18/h3-4,7,14,17-18,21H,1,5-6,8H2,2H3/t14-,16-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C16H18O6 |
---|
Average Mass | 306.3140 Da |
---|
Monoisotopic Mass | 306.11034 Da |
---|
IUPAC Name | (3S,6S)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-hydroxy-6-(prop-1-en-2-yl)oxan-2-one |
---|
Traditional Name | (3S,6S)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-hydroxy-6-(prop-1-en-2-yl)oxan-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=C)[C@@H]1CC[C@](O)(CC(=O)C2=CC(O)=CC=C2O)C(=O)O1 |
---|
InChI Identifier | InChI=1S/C16H18O6/c1-9(2)14-5-6-16(21,15(20)22-14)8-13(19)11-7-10(17)3-4-12(11)18/h3-4,7,14,17-18,21H,1,5-6,8H2,2H3/t14-,16-/m0/s1 |
---|
InChI Key | QXXQSVUNSUCVFA-HOCLYGCPSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Alkyl-phenylketones |
---|
Alternative Parents | |
---|
Substituents | - Alkyl-phenylketone
- Aryl alkyl ketone
- Hydroquinone
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Delta_valerolactone
- Delta valerolactone
- Benzenoid
- Oxane
- Beta-hydroxy ketone
- Monocyclic benzene moiety
- Vinylogous acid
- Tertiary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|
General References | - van Dijk FS, Ghali N, Demirdas S, Baker D: TNXB-Related Classical-Like Ehlers-Danlos Syndrome. 1993. [PubMed:36108117 ]
- Cannon S, Clissold R, Sukcharoen K, Tuke M, Hawkes G, Beaumont RN, Wood AR, Gilchrist M, Hattersley AT, Oram RA, Patel K, Wright C, Weedon MN: Recurrent 17q12 microduplications contribute to renal disease but not diabetes. J Med Genet. 2022 Sep 15. pii: jmg-2022-108615. doi: 10.1136/jmg-2022-108615. [PubMed:36109160 ]
- Irvine LC: Selling Beautiful Births: The Use of Evidence by Brazil's Humanised Birth Movement. 2022. [PubMed:36108119 ]
- Matthey-Doret C, Colp MJ, Escoll P, Thierry A, Moreau P, Curtis B, Sahr T, Sarrasin M, Gray MW, Lang BF, Archibald JM, Buchrieser C, Koszul R: Chromosome-scale assemblies of Acanthamoeba castellanii genomes provide insights into Legionella pneumophila infection-related chromatin reorganization. Genome Res. 2022 Sep 15. pii: gr.276375.121. doi: 10.1101/gr.276375.121. [PubMed:36109147 ]
- Feist E, Fatenejad S, Grishin S, Korneva E, Luggen ME, Nasonov E, Samsonov M, Smolen JS, Fleischmann RM: Olokizumab, a monoclonal antibody against interleukin-6, in combination with methotrexate in patients with rheumatoid arthritis inadequately controlled by tumour necrosis factor inhibitor therapy: efficacy and safety results of a randomised controlled phase III study. Ann Rheum Dis. 2022 Sep 15. pii: ard-2022-222630. doi: 10.1136/ard-2022-222630. [PubMed:36109142 ]
- LOTUS database [Link]
|
---|