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13-OxoODE

CAT: 0024-sc-204993ASize: 50 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-204993ASize:50 µg
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CAS Number
54739-30-9

Chemical Information

13-Oxo-9Z,11E-octadecadienoic acid

13-oxo-9Z,11E-ODE is an oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. It has a role as a metabolite and a mouse metabolite. It is functionally related to a 13-HODE. It is a conjugate acid of a 13-oxo-9Z,11E-ODE(1-).

CAS Number54739-30-9
PubChem CID6446027
IUPAC Name(9Z,11E)-13-oxooctadeca-9,11-dienoic acid
Molecular FormulaC18H30O3
Molecular Weight294.4
XLogP5.2
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Heavy Atom Count21
Formal Charge0
Complexity329
SMILES
CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
InChIKey
JHXAZBBVQSRKJR-BSZOFBHHSA-N
Chemical Structure
2D Structure
2D structure of 13-Oxo-9Z,11E-octadecadienoic acid
CAS: 54739-30-9
CID: 6446027
Formula: C18H30O3
MW: 294.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.4
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Exact Mass294.21949481
Monoisotopic Mass294.21949481
Topological Polar Surface Area54.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity329
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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