Structure Database (LMSD)

Common Name
12R-HOME(13Z)
Systematic Name
12R-hydroxy13Z-octadecenoic acid
Synonyms
  • 12R-HOME
LM ID
LMFA02000085
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

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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Stereoselective oxidation of regioisomeric octadecenoic acids by fatty acid dioxygenases.,
J Lipid Res, 2011
Pubmed ID: 21852690

String Representations

InChiKey (Click to copy)
SOMSSWWRWUAFKK-IFCKCIONSA-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/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11-/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCCCCC[C@@H](O)/C=C\CCCC)(=O)O

Other Databases

CHEBI ID
179223
PubChem CID
56935861

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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Updated at
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