Structure Database (LMSD)

Common Name
4-hydroperoxynonenal
Systematic Name
4-hydroperoxy-2E-nonenal
Synonyms
  • 4-HPNE
LM ID
LMFA06000253
Formula
C9H16O3
Exact Mass
Calculate m/z
172.109945
Sum Composition
FAL 9:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty aldehydes [FA06]

String Representations

InChiKey (Click to copy)
TVNYLRYVAZWBEH-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+
SMILES (Click to copy)
C(CCCC(OO)/C=C/C([H])=O)C

References

Other Databases

HMDB ID
HMDB0060287
CHEBI ID
171939
PubChem CID
6435432
Cayman ID
10004413

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 185.35
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.64
Molar Refractivity 47.22

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Updated at
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