Structure Database (LMSD)
Common Name
9,15-diHEPE
Systematic Name
9S,15S-dihydroxy-5Z,7E,11Z,13E,17Z-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070061
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active
3D model of 9,15-diHEPE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
USFLBPHJECVHHL-PQHBQWAWSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-8-13-18(21)15-10-7-11-16-19(22)14-9-5-4-6-12-17-20(23)24/h3-5,7-11,14-15,18-19,21-22H,2,6,12-13,16-17H2,1H3,(H,23,24)/b5-4-,8-3-,11-7-,14-9+,15-10+/t18-,19+/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C=C\[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Sphingopyxis macrogoltabida
(#33050)
Alphaproteobacteria
(#28211)
Regioselectivity of an arachidonate 9S-lipoxygenase from Sphingopyxis macrogoltabida that biosynthesizes 9S,15S- and 11S,17S-dihydroxy fatty acids from C20 and C22 polyunsaturated fatty acids.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2022
Biochim Biophys Acta Mol Cell Biol Lipids, 2022
Pubmed ID:
34902567
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
373.88
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.51
Molar Refractivity
99.75
Admin
Created at
15th Feb 2022
Updated at
15th Feb 2022