Structure Database (LMSD)

Common Name
8,9-DiHETE
Systematic Name
(+/-)-8,9-dihydroxy-5Z,11Z,14Z,17Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060076
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
NXFSSCYFERVGJQ-JJUYGIQRSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10-
SMILES (Click to copy)
C(CCC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
165287
PubChem CID
16061118

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 376.52
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.73
Molar Refractivity 99.84

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Created at
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Updated at
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