Structure Database (LMSD)

Common Name
9,15-diHEPE
Systematic Name
9S,15S-dihydroxy-5Z,7E,11Z,13E,17Z-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070061
Status
Active
Exact Mass
Calculate m/z
334.21441
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
Pubmed ID: 34902567

Calculated Physicochemical Properties

Heavy Atoms 24
Rings
Aromatic Rings
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