Structure Database (LMSD)

Common Name
9-HpETE
Systematic Name
9-hydroperoxy-5,7E,11Z,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060040
Status
Active
Exact Mass
Calculate m/z
336.23006
Formula
C20H32O4
Abbrev
FA 20:4;O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
LIYCOTUUWOESJK-OIZRIKEUSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+
SMILES (Click to copy)
C(OO)(C/C=C\C/C=C\CCCCC)/C=C/C=C\CCCC(=O)O

References

Other Databases

CHEBI ID
78732
LIPIDBANK ID
DFA8081
PubChem CID
5283173

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 376.52
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.14
Molar Refractivity 99.30

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Updated at
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