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(±) 5 (6) -DiHETE

CAT: 0013-GTR19223113-01Size: 25 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223113-01Size:25 µg
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Description
(±) 5 (6) -DiHETE is a potential cytochrome P450-derived dihydroxy metabolite of eicosapentaenoic acid (EPA) . This compound is useful for investigating the biological roles of EPA epoxidation and hydrolysis pathways in cardiovascular and inflammatory research models, both in vitro and in vivo.
CAS Number
845673-97-4
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
CC\C=C/C\C=C/C\C=C/C\C=C/CC (O) C (O) CCCC (O) =O
Molecular Formula
C20H32O4
Molecular Weight
336.472
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5,6-DiHETE

5,6-DiHETE is a hydroxy fatty acid and a polyunsaturated fatty acid.

CAS Number845673-97-4
PubChem CID14429105
IUPAC Name(8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoic acid
Molecular FormulaC20H32O4
Molecular Weight336.5
XLogP3.8
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Heavy Atom Count24
Formal Charge0
Complexity421
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC(C(CCCC(=O)O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-
InChIKey
VPXVODYVPILPRC-LTKCOYKYSA-N
Chemical Structure
2D Structure
2D structure of 5,6-DiHETE
CAS: 845673-97-4
CID: 14429105
Formula: C20H32O4
MW: 336.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.5
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Exact Mass336.23005950
Monoisotopic Mass336.23005950
Topological Polar Surface Area77.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity421
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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