Structure Database (LMSD)

OH O OH
Common Name
12S-HOME(9E)
Systematic Name
12S-hydroxy-9E-octadecenoic acid
Synonyms
  • 9-Octadecenoic acid, 12-hydroxy-, [S-(E)]-
LM ID
LMFA02000213
Formula
C18H34O3
Exact Mass
Calculate m/z
298.250795
Sum Composition
FA 18:1;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)
WBHHMMIMDMUBKC-KQPPXVQYSA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C/C[C@@H](O)CCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
4859
CHEBI ID
45478
PubChem CID
5312852

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 341.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.37
Molar Refractivity 88.99

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Created at
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Updated at
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