Structure Database (LMSD)

OH O OH
Common Name
9S-HODE
Systematic Name
9S-hydroxy-10E,12Z-octadecadienoic acid
Synonyms
  • 10,12-Octadecadienoic acid, 9-hydroxy-, [S-(E,Z)]-
  • alpha-Dimorphecolic acid
LM ID
LMFA02000188
Formula
C18H32O3
Exact Mass
Calculate m/z
296.235145
Sum Composition
FA 18:2;O
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
NPDSHTNEKLQQIJ-UINYOVNOSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/C=C\CCCCC)(=O)O

References

Other Databases

LIPIDAT ID
4796
KEGG ID
C14767
HMDB ID
HMDB0004670
CHEBI ID
34496
PubChem CID
5312830
Cayman ID
38410
PDB ID
9HO
GuidePharm ID
5567

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 338.41
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.14
Molar Refractivity 88.90

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Created at
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Updated at
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