| Common Name |
Epoxyartemisia ketone
| Description |
Epoxyartemisia ketone is found in mugwort. Epoxyartemisia ketone is a constituent of Artemisia vligaris (mugwort).Epoxyartemisia ketone belongs to the family of Ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H) [1]. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the “Gold Book”). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (PAC, 1995, 67, 1307 (Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)) on page 1346)).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB35714 (Epoxyartemisia ketone)
| Synonyms |
| Value |
Source |
1-(3,3-Dimethyloxiranyl)-2,2-dimethyl-3-buten-1-one, 9ciHMDB
1-(3,3-Dimethyloxiranyl)-2,2-dimethyl-3-buten-1-one-epoxyartemisia ketoneHMDB
5,6-Epoxy-3,3,6-trimethyl-1-hepten-4-oneHMDB
| Chemical Formlia |
C10H16O2
| Average Molecliar Weight |
168.2328
| Monoisotopic Molecliar Weight |
168.115029756
| IUPAC Name |
1-(3,3-dimethyloxiran-2-yl)-2,2-dimethylbut-3-en-1-one
| Traditional Name |
1-(3,3-dimethyloxiran-2-yl)-2,2-dimethylbut-3-en-1-one
| CAS Registry Number |
79507-83-8
| SMILES |
CC(C)(C=C)C(=O)C1OC1(C)C
| InChI Identifier |
InChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3
| InChI Key |
VDWHYKNCKVKWIG-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
Ketones
| Alternative Parents |
Oxacyclic compounds
Epoxides
Dialkyl ethers
Organic oxides
Hydrocarbon derivatives
| Substituents |
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Food
| Biofunction |
Nutrient
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.55 mg/mLALOGPS
logP2.24ALOGPS
logP2.61ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)19.77ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.83 m3·mol-1ChemAxon
Polarizability18.85 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-014i-5900000000-b40b704062145dbfff9dView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-014j-9400000000-f1fb5a3d1db634c12dbaView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-014i-9000000000-5f3ea937a4f8ae461b5bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-014i-1900000000-1b5b1f1551fb23d6f931View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-014i-6900000000-3019ff3543dbee534477View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0ab9-9100000000-c8daabdab7b2874e35b4View in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB014437
| KNApSAcK ID |
C00010386
| Chemspider ID |
9990744
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB35714
| Metagene Link |
HMDB35714
| METLIN ID |
Not Available
| PubChem Compound |
11816089
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Imperatorin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 12538800
