Structure database (LMSD)

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LM IDLMFA01040075
Common Name9S-HpHtrE
Systematic Name9S-hydroperoxy-6Z,10E,12Z-hexadecatrienoic acid
Synonyms-
Exact Mass
282.1831 (neutral)    Calculate m/z:
FormulaC16H26O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroperoxy fatty acids [FA0104]
AbbrevFA 16:3;O2
PubChem CID-
InChIKeyAUZJQVBAOHTWPL-FJQSMFNXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C(CCCC/C=C\C[C@H](OO)/C=C/C=C\CCC)(=O)O
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StatusActive
ReferencesLOX-Induced Lipid Peroxidation Mechanism Responsible for the Detrimental Effect of Marine Diatoms on Zooplankton Grazers.
ChemBioChem 2007
DOI: 10.1002/cbic.200700269
PMID: 17886321
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
309.96Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.81Molar
Refractivity
80.93