Structure Database (LMSD)

Common Name
9S-HpHtrE
Systematic Name
9S-hydroperoxy-6Z,10E,12Z-hexadecatrienoic acid
Synonyms
LM ID
LMFA01040075
Status
Active
Exact Mass
Calculate m/z
282.18311
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)
AUZJQVBAOHTWPL-FJQSMFNXSA-N
InChi (Click to copy)
InChI=1S/C16H26O4/c1-2-3-4-6-9-12-15(20-19)13-10-7-5-8-11-14-16(17)18/h4,6-7,9-10,12,15,19H,2-3,5,8,11,13-14H2,1H3,(H,17,18)/b6-4-,10-7-,12-9+/t15-/m1/s1
SMILES (Click to copy)
C(CCCC/C=C\C[C@H](OO)/C=C/C=C\CCC)(=O)O

References

Reference
LOX-Induced Lipid Peroxidation Mechanism Responsible for the Detrimental Effect of Marine Diatoms on Zooplankton Grazers.
ChemBioChem 2007
DOI: 10.1002/cbic.200700269
PMID: 17886321

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Skeletonema marinoi (#267567)
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 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 309.96
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.81
Molar Refractivity 80.93

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