Structure Database (LMSD)

Common Name
9S-HpEPE
Systematic Name
9S-hydroperoxy-5Z,7E,11Z,14Z,17Z-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070057
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)
XQBNQSMKCKBWMY-FPRWAWDYSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h3-4,6-7,9-11,13-14,17,19,23H,2,5,8,12,15-16,18H2,1H3,(H,21,22)/b4-3-,7-6-,11-9-,13-10-,17-14+/t19-/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C=C\[C@@H](OO)C/C=C\C/C=C\C/C=C\CC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chaetoceros socialis (#163503)
Coscinodiscophyceae (#33836)
LOX-induced lipid peroxidation mechanism responsible for the detrimental effect of marine diatoms on zooplankton grazers.,
Chembiochem, 2007
Pubmed ID: 17886321

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 373.88
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.92
Molar Refractivity 99.21

Admin

Created at
19th May 2020
Updated at
19th May 2020