Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:38:54 UTC |
---|
Update Date | 2022-03-07 02:52:41 UTC |
---|
HMDB ID | HMDB0030766 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 11-Hydroxy-12-methoxydihydrokawain |
---|
Description | 11-Hydroxy-12-methoxydihydrokawain belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton. Based on a literature review very few articles have been published on 11-Hydroxy-12-methoxydihydrokawain. |
---|
Structure | COC1=CC(=O)OC(CCC2=CC(O)=C(OC)C=C2)C1 InChI=1S/C15H18O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-14(19-2)13(16)7-10/h4,6-7,9,11,16H,3,5,8H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
11-Hydroxy-12-methoxydihydrokavain | HMDB | 4-Methoxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one | HMDB |
|
---|
Chemical Formula | C15H18O5 |
---|
Average Molecular Weight | 278.3004 |
---|
Monoisotopic Molecular Weight | 278.115423686 |
---|
IUPAC Name | 6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one |
---|
Traditional Name | 6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-5,6-dihydropyran-2-one |
---|
CAS Registry Number | 38146-59-7 |
---|
SMILES | COC1=CC(=O)OC(CCC2=CC(O)=C(OC)C=C2)C1 |
---|
InChI Identifier | InChI=1S/C15H18O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-14(19-2)13(16)7-10/h4,6-7,9,11,16H,3,5,8H2,1-2H3 |
---|
InChI Key | QQLVNWDQIUZGJM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Kavalactones |
---|
Sub Class | Not Available |
---|
Direct Parent | Kavalactones |
---|
Alternative Parents | |
---|
Substituents | - Kavalactone
- Methoxyphenol
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Dihydropyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Vinylogous ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 165 - 167 °C | 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 IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain GC-MS (Non-derivatized) - 70eV, Positive | splash10-052r-4950000000-6e36607046ee12d070d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain GC-MS (1 TMS) - 70eV, Positive | splash10-0abl-9486000000-5c6c8da93d149916b48b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 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 - 11-Hydroxy-12-methoxydihydrokawain 10V, Positive-QTOF | splash10-004i-0390000000-670c9eb8b6aa4fde42b0 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 20V, Positive-QTOF | splash10-01t9-1930000000-4e3f0a6852806702f386 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 40V, Positive-QTOF | splash10-0fi0-6900000000-3c1115a3db24bb00c2b4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 10V, Negative-QTOF | splash10-004i-0090000000-94c59b567aeb4e06ced5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 20V, Negative-QTOF | splash10-0059-2190000000-361abb061c78195881f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 40V, Negative-QTOF | splash10-0536-9560000000-becf68791ede74160560 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 10V, Negative-QTOF | splash10-0udi-0090000000-843bba1c44190e4fb795 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 20V, Negative-QTOF | splash10-0udi-0390000000-445b18005208646e2413 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 40V, Negative-QTOF | splash10-0079-2900000000-cbf35b287290d0c3461a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 10V, Positive-QTOF | splash10-01ti-0490000000-f8a8aa1f471556052e14 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 20V, Positive-QTOF | splash10-03di-0910000000-f30f7c7526e826f4e3ad | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-Hydroxy-12-methoxydihydrokawain 40V, Positive-QTOF | splash10-01u3-2900000000-78e3503f50761bd9b91b | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|