Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 18:15:15 UTC |
---|
Update Date | 2022-03-07 02:53:44 UTC |
---|
HMDB ID | HMDB0033516 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Citreovirone |
---|
Description | Citreovirone belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on Citreovirone. |
---|
Structure | COC1=CC(CC(=O)CC(O)C(Cl)Cl)=CC(O)=C1 InChI=1S/C12H14Cl2O4/c1-18-10-4-7(2-8(15)5-10)3-9(16)6-11(17)12(13)14/h2,4-5,11-12,15,17H,3,6H2,1H3 |
---|
Synonyms | Value | Source |
---|
5,5-dichloro-4-Hydroxy-1-(3-hydroxy-5-methoxyphenyl)-2-pentanone, 9ci | HMDB |
|
---|
Chemical Formula | C12H14Cl2O4 |
---|
Average Molecular Weight | 293.143 |
---|
Monoisotopic Molecular Weight | 292.02691435 |
---|
IUPAC Name | 5,5-dichloro-4-hydroxy-1-(3-hydroxy-5-methoxyphenyl)pentan-2-one |
---|
Traditional Name | 5,5-dichloro-4-hydroxy-1-(3-hydroxy-5-methoxyphenyl)pentan-2-one |
---|
CAS Registry Number | 103955-67-5 |
---|
SMILES | COC1=CC(CC(=O)CC(O)C(Cl)Cl)=CC(O)=C1 |
---|
InChI Identifier | InChI=1S/C12H14Cl2O4/c1-18-10-4-7(2-8(15)5-10)3-9(16)6-11(17)12(13)14/h2,4-5,11-12,15,17H,3,6H2,1H3 |
---|
InChI Key | ASUNQAFARHTUFP-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenols |
---|
Sub Class | Methoxyphenols |
---|
Direct Parent | Methoxyphenols |
---|
Alternative Parents | |
---|
Substituents | - Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Beta-hydroxy ketone
- Secondary alcohol
- Chlorohydrin
- Ketone
- Halohydrin
- Ether
- Hydrocarbon derivative
- Organohalogen compound
- Organochloride
- Carbonyl group
- Organooxygen compound
- Alkyl chloride
- Alcohol
- Organic oxide
- Organic oxygen compound
- Alkyl halide
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Citreovirone,1TMS,isomer #1 | COC1=CC(O)=CC(CC(=O)CC(O[Si](C)(C)C)C(Cl)Cl)=C1 | 2330.8 | Semi standard non polar | 33892256 | Citreovirone,1TMS,isomer #2 | COC1=CC(CC(=O)CC(O)C(Cl)Cl)=CC(O[Si](C)(C)C)=C1 | 2330.6 | Semi standard non polar | 33892256 | Citreovirone,1TMS,isomer #3 | COC1=CC(O)=CC(CC(=CC(O)C(Cl)Cl)O[Si](C)(C)C)=C1 | 2449.6 | Semi standard non polar | 33892256 | Citreovirone,1TMS,isomer #4 | COC1=CC(O)=CC(C=C(CC(O)C(Cl)Cl)O[Si](C)(C)C)=C1 | 2472.2 | Semi standard non polar | 33892256 | Citreovirone,2TMS,isomer #1 | COC1=CC(CC(=O)CC(O[Si](C)(C)C)C(Cl)Cl)=CC(O[Si](C)(C)C)=C1 | 2348.4 | Semi standard non polar | 33892256 | Citreovirone,2TMS,isomer #2 | COC1=CC(O)=CC(CC(=CC(O[Si](C)(C)C)C(Cl)Cl)O[Si](C)(C)C)=C1 | 2455.9 | Semi standard non polar | 33892256 | Citreovirone,2TMS,isomer #3 | COC1=CC(O)=CC(C=C(CC(O[Si](C)(C)C)C(Cl)Cl)O[Si](C)(C)C)=C1 | 2432.4 | Semi standard non polar | 33892256 | Citreovirone,2TMS,isomer #4 | COC1=CC(CC(=CC(O)C(Cl)Cl)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1 | 2436.2 | Semi standard non polar | 33892256 | Citreovirone,2TMS,isomer #5 | COC1=CC(C=C(CC(O)C(Cl)Cl)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1 | 2448.9 | Semi standard non polar | 33892256 | Citreovirone,3TMS,isomer #1 | COC1=CC(CC(=CC(O[Si](C)(C)C)C(Cl)Cl)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1 | 2440.0 | Semi standard non polar | 33892256 | Citreovirone,3TMS,isomer #1 | COC1=CC(CC(=CC(O[Si](C)(C)C)C(Cl)Cl)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1 | 2264.5 | Standard non polar | 33892256 | Citreovirone,3TMS,isomer #2 | COC1=CC(C=C(CC(O[Si](C)(C)C)C(Cl)Cl)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1 | 2425.5 | Semi standard non polar | 33892256 | Citreovirone,3TMS,isomer #2 | COC1=CC(C=C(CC(O[Si](C)(C)C)C(Cl)Cl)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1 | 2371.6 | Standard non polar | 33892256 | Citreovirone,1TBDMS,isomer #1 | COC1=CC(O)=CC(CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)=C1 | 2586.4 | Semi standard non polar | 33892256 | Citreovirone,1TBDMS,isomer #2 | COC1=CC(CC(=O)CC(O)C(Cl)Cl)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2577.2 | Semi standard non polar | 33892256 | Citreovirone,1TBDMS,isomer #3 | COC1=CC(O)=CC(CC(=CC(O)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=C1 | 2672.7 | Semi standard non polar | 33892256 | Citreovirone,1TBDMS,isomer #4 | COC1=CC(O)=CC(C=C(CC(O)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=C1 | 2697.9 | Semi standard non polar | 33892256 | Citreovirone,2TBDMS,isomer #1 | COC1=CC(CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2809.2 | Semi standard non polar | 33892256 | Citreovirone,2TBDMS,isomer #2 | COC1=CC(O)=CC(CC(=CC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=C1 | 2909.4 | Semi standard non polar | 33892256 | Citreovirone,2TBDMS,isomer #3 | COC1=CC(O)=CC(C=C(CC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=C1 | 2873.8 | Semi standard non polar | 33892256 | Citreovirone,2TBDMS,isomer #4 | COC1=CC(CC(=CC(O)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2878.6 | Semi standard non polar | 33892256 | Citreovirone,2TBDMS,isomer #5 | COC1=CC(C=C(CC(O)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2870.9 | Semi standard non polar | 33892256 | Citreovirone,3TBDMS,isomer #1 | COC1=CC(CC(=CC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3138.3 | Semi standard non polar | 33892256 | Citreovirone,3TBDMS,isomer #1 | COC1=CC(CC(=CC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2838.6 | Standard non polar | 33892256 | Citreovirone,3TBDMS,isomer #2 | COC1=CC(C=C(CC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3096.6 | Semi standard non polar | 33892256 | Citreovirone,3TBDMS,isomer #2 | COC1=CC(C=C(CC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3013.3 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Citreovirone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ll-7920000000-9d32481b8e90d2101631 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citreovirone GC-MS (2 TMS) - 70eV, Positive | splash10-00dr-9222100000-ff1d67cd45750a32a44f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citreovirone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 10V, Positive-QTOF | splash10-004l-0290000000-9ce95f3e076bacea4f1e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 20V, Positive-QTOF | splash10-014i-0930000000-b9cd6f93428f0ea4906c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 40V, Positive-QTOF | splash10-03di-0910000000-e0c00e5d4b24ab01cb77 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 10V, Negative-QTOF | splash10-002f-0790000000-c0bda84e06f686b54293 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 20V, Negative-QTOF | splash10-0c2c-0790000000-a03e883c8bf1233c44b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 40V, Negative-QTOF | splash10-05ic-2920000000-083fd83365c98944ba0f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 10V, Negative-QTOF | splash10-000i-0960000000-a91e987a3a06a257920f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 20V, Negative-QTOF | splash10-000i-3900000000-b9f7110002d5664304e4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 40V, Negative-QTOF | splash10-00dr-3900000000-70c24cd23b12ee9a9bf0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 10V, Positive-QTOF | splash10-0006-0090000000-033cac2014bed5341651 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 20V, Positive-QTOF | splash10-000i-0590000000-0eb58989bb5505afe1ae | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citreovirone 40V, Positive-QTOF | splash10-059i-4900000000-fac642c742aba9126636 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|