| Common Name |
(6R,7S)-6,7-Epoxy-1,3-tetradecadiyne
| Description |
(6R,7S)-6,7-Epoxy-1,3-tetradecadiyne is found in tea. (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne is a constituent of Panax quinquefolium (American ginseng).(6R,7S)-6,7-Epoxy-1,3-tetradecadiyne belongs to the family of Epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). (Reference: Volume 18, Issue 17, 4 September 2007, Pages 2001-2010)).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB31776 ((6R,7S)-6,7-Epoxy-1,3-tetradecadiyne)
| Synonyms |
Not Available
| Chemical Formlia |
C14H20O
| Average Molecliar Weight |
204.308
| Monoisotopic Molecliar Weight |
204.151415262
| IUPAC Name |
2-heptyl-3-(penta-2,4-diyn-1-yl)oxirane
| Traditional Name |
2-heptyl-3-(penta-2,4-diyn-1-yl)oxirane
| CAS Registry Number |
155519-48-5
| SMILES |
CCCCCCCC1OC1CC#CC#C
| InChI Identifier |
InChI=1S/C14H20O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2,13-14H,3,5,7-8,10-12H2,1H3
| InChI Key |
CRSUKNCTBDUAQP-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Epoxides
| Direct Parent |
Epoxides
| Alternative Parents |
Oxacyclic compounds
Dialkyl ethers
Acetylides
Hydrocarbon derivatives
| Substituents |
Acetylide
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| 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 Solubility0.0073 mg/mLALOGPS
logP4.94ALOGPS
logP4.17ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)18.68ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity63.56 m3·mol-1ChemAxon
Polarizability26.29 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, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| 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 |
FDB008449
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB31776
| Metagene Link |
HMDB31776
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Lomitapide (mesylate)
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: 10882038