Structure Database (LMSD)

O O OH
Common Name
10-keto stearic acid
Systematic Name
10-oxo-octadecanoic acid
Synonyms
  • 10-KODA
LM ID
LMFA02000246
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)
BGKROBBCCGUUCF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCC(=O)CCCCCCCC)CCCC(=O)O

References

Other Databases

HMDB ID
HMDB0030980
CHEBI ID
172116
PubChem CID
361941
PDB ID
KTC

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

Admin

Created at
-
Updated at
5th Jan 2023