Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 22:17:23 UTC |
---|
Updated at | 2022-09-09 22:17:23 UTC |
---|
NP-MRD ID | NP0291265 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (4s,5s)-5-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one |
---|
Description | Hypocnone A belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. (4s,5s)-5-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one is found in Trichoderma koningii. It was first documented in 2022 (PMID: 36109246). Based on a literature review a significant number of articles have been published on Hypocnone A (PMID: 36087713) (PMID: 36083970) (PMID: 36091400) (PMID: 36088383). |
---|
Structure | CC(O)C1=CC(=O)[C@@H](Cl)[C@H]1O InChI=1S/C7H9ClO3/c1-3(9)4-2-5(10)6(8)7(4)11/h2-3,6-7,9,11H,1H3/t3?,6-,7+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C7H9ClO3 |
---|
Average Mass | 176.6000 Da |
---|
Monoisotopic Mass | 176.02402 Da |
---|
IUPAC Name | (4S,5S)-5-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one |
---|
Traditional Name | (4S,5S)-5-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(O)C1=CC(=O)[C@@H](Cl)[C@H]1O |
---|
InChI Identifier | InChI=1S/C7H9ClO3/c1-3(9)4-2-5(10)6(8)7(4)11/h2-3,6-7,9,11H,1H3/t3?,6-,7+/m1/s1 |
---|
InChI Key | SVIWGJLBRISERR-YRSLTGHTSA-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 | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Alpha-chloroketones |
---|
Alternative Parents | |
---|
Substituents | - Alpha-chloroketone
- Cyclic ketone
- Secondary alcohol
- Halohydrin
- Chlorohydrin
- Organic oxide
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Alcohol
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic 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 | - O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
- Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
- Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
- Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
- Dagdigian PJ: Theoretical investigation of rotationally inelastic collisions of OH(X(2)Pi) with hydrogen atoms. J Chem Phys. 2022 Sep 14;157(10):104305. doi: 10.1063/5.0110724. [PubMed:36109246 ]
- LOTUS database [Link]
|
---|