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14S (15R) -EET methyl ester

CAT: 0013-GTR19232398-02Size: 25 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232398-02Size:25 µg
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Description
14S (15R) -EET methyl ester is a cytochrome P450-derived arachidonic acid metabolite with potent vasodilatory activity in isolated arterioles (EC50 ~3-4 pM) and specific binding to monocytes (Ki=612.5 nM) . It is a selective research tool for studying EET-mediated vascular and inflammatory pathways, distinct from COX-inhibitory isomers.
CAS Number
110901-52-5
Field of Research
Metabolism Research
Smiles
C (/C=C\C/C=C\C/C=C\CCCC (OC) =O) [C@H]1[C@@H] (CCCCC) O1
Molecular Formula
C21H34O3
Molecular Weight
334.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

methyl (5Z,8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate
CAS Number110901-52-5
PubChem CID10711802
IUPAC Namemethyl (5Z,8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate
Molecular FormulaC21H34O3
Molecular Weight334.5
XLogP5.6
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Heavy Atom Count24
Formal Charge0
Complexity409
SMILES
CCCCC[C@@H]1[C@@H](O1)C/C=C\C/C=C\C/C=C\CCCC(=O)OC
InChI
InChI=1S/C21H34O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3/b7-5-,10-8-,14-11-/t19-,20+/m1/s1
InChIKey
MQCWCUDQEBWUAM-AWVFLLPBSA-N
Chemical Structure
2D Structure
2D structure of methyl (5Z,8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate
CAS: 110901-52-5
CID: 10711802
Formula: C21H34O3
MW: 334.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.5
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Exact Mass334.25079494
Monoisotopic Mass334.25079494
Topological Polar Surface Area38.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity409
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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