Structure Database (LMSD)

Common Name
9-keto stearic acid
Systematic Name
9-oxo-octadecanoic acid
Synonyms
LM ID
LMFA02000245
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]
Oxo fatty acids [FA0106]

String Representations

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

Other Databases

HMDB ID
HMDB0030979
CHEBI ID
172114
PubChem CID
3083831
PlantFA ID
10570

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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Updated at
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