Structure Database (LMSD)

O O OH
Common Name
16-oxo-octadecanoic acid
Systematic Name
16-oxo-octadecanoic acid
Synonyms
LM ID
LMFA02000260
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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
VVQWXWRLWZLELC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h2-16H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCC(=O)CC)(=O)O

References

Other Databases

LIPIDAT ID
6008
CHEBI ID
179234
PubChem CID
189016

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 341.05
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.51
Molar Refractivity 87.57

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Created at
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Updated at
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