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5,6-Epoxy-β-ionone

CAT: 0804-HY-W1122284Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W1122284Size:1 Each
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Description
5,6-Epoxy-β-ionone, a derivative of β-ionone , is a metabolite of Canthaxanthin (HY-B1960).
CAS Number
23267-57-4
UNSPSC
12352211
Target
Drug Derivative; Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Cancer; Inflammation/Immunology
Smiles
O=C(C)/C=C/C12OC1(CCCC2(C)C)C
Molecular Formula
C13H20O2
Molecular Weight
208.30
References & Citations
[1]Mordi RC, et al. Identification of products from canthaxanthin oxidation. Food Chem. 2016 Apr 15;197 (Pt A) :836-40.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

beta-Ionone epoxide

Beta-ionone 5,6-epoxide is an apo carotenoid monoterpenoid that is beta-ionone substituted by an epoxy group across positions 5 and 6. It has a role as a metabolite. It is an epoxide and an apo carotenoid monoterpenoid. It is functionally related to a beta-ionone.

CAS Number23267-57-4
PubChem CID5352481
IUPAC Name(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one
Molecular FormulaC13H20O2
Molecular Weight208.30
XLogP2
Topological Polar Surface Area29.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity329
SMILES
CC(=O)/C=C/C12C(CCCC1(O2)C)(C)C
InChI
InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+
InChIKey
ZTJZJYUGOJYHCU-RMKNXTFCSA-N
Chemical Structure
2D Structure
2D structure of beta-Ionone epoxide
CAS: 23267-57-4
CID: 5352481
Formula: C13H20O2
MW: 208.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.30
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass208.146329876
Monoisotopic Mass208.146329876
Topological Polar Surface Area29.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity329
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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