Structure Database (LMSD)

Common Name
13-keto-trans-9-octadecenoic acid
Systematic Name
13-oxo-9E-Octadecenoic acid
Synonyms
  • 9-Octadecenoic acid, 13-oxo-, (E)
  • 13-Oxo-trans-9-octadecenoic acid
  • 13-Oxo-E-9-octadecenoic acid
  • 13-Oxo-E-9-octadecensaeure
  • 13-Keto-E-9-octadecenoic acid
LM ID
LMFA02000311
Status
Active
Exact Mass
Calculate m/z
296.235145
Formula
C18H32O3
Abbrev
FA 18:2;O
Show lipids differing only in stereochemistry/bond geometry
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
LDYZTLZOFONHNA-VQHVLOKHSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7+
SMILES (Click to copy)
C(CCCCCCC/C=C/CCC(=O)CCCCC)(=O)O

References

Other Databases

HMDB ID
HMDB0029796
PubChem CID
44612156
PlantFA ID
10436

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 338.41
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.29
Molar Refractivity 87.48

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Created at
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Updated at
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