Structure Database (LMSD)

OH O OH
Common Name
9S-hydroxy-octadecanoic acid
Systematic Name
9S-hydroxy-octadecanoic acid
Synonyms
  • Octadecanoic acid, 9-hydroxy-, (S)-
  • 9(S)-Hydroxyoctadecanoic acid
LM ID
LMFA02000198
Formula
C18H36O3
Exact Mass
Calculate m/z
300.266445
Sum Composition
FA 18:0;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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
RKHXDCVAPIMDMG-KRWDZBQOSA-N
InChi (Click to copy)
InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)CCCCCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
4818
PubChem CID
9601093
PDB ID
7NR

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 343.69
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.59
Molar Refractivity 89.08

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Created at
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Updated at
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