Structure Database (LMSD)

Common Name
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid
Systematic Name
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000269
Formula
C18H28O5
Exact Mass
Calculate m/z
324.193675
Sum Composition
FA 18:4;O3
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]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
LFTUCYCUYUJMJB-PBBFMNGQSA-N
InChi (Click to copy)
InChI=1S/C18H28O5/c19-14-10-9-12-17(21)15-16(20)11-7-5-3-1-2-4-6-8-13-18(22)23/h5,7,9,12,15,19,21H,1-4,6,8,10-11,13-14H2,(H,22,23)/b7-5-,12-9-,17-15-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC(=O)/C=C(\O)/C=C\CCO)(=O)O

Other Databases

LIPIDAT ID
3065
CHEBI ID
184845
PubChem CID
5312914

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 350.71
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.98
Molar Refractivity 90.76

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Created at
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Updated at
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