Structure Database (LMSD)

OH OH O
Common Name
8S-HODE
Systematic Name
8S-hydroxy-9Z,12Z-octadecadienoic acid
Synonyms
  • (9Z,12Z)-(8S)-Hydroxyoctadeca-9,12-dienoic acid
LM ID
LMFA02000227
Formula
C18H32O3
Exact Mass
Calculate m/z
296.235145
Sum Composition
FA 18:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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)
UKRXAPMQXXXXTD-VEPOBDBYSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8-10,12-13,15-16H2,1H3,(H,20,21)/b7-6-,14-11-/t17-/m1/s1
SMILES (Click to copy)
OC(=O)CCCCCC[C@H](O)/C=C\C/C=C\CCCCC

References

Other Databases

KEGG ID
C08318
CHEBI ID
165771
PubChem CID
16061037

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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