Structure database (LMSD)

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LM IDLMFA01060232
Common Name-
Systematic Name6-oxo-4E-octadecenoic acid
Synonyms-
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
AbbrevFA 18:2;O
PubChem CID15160959
CHEBI ID70850
InChIKeyHBQAEEXTJXZQPO-NTCAYCPXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+
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SMILES
C(CC/C=C/C(=O)CCCCCCCCCCCC)(=O)O
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StatusActive
ReferencesBioassay- and metabolomics-guided screening of bioactive soil actinomycetes from the ancient city of Ihnasia, Egypt.
PLoS One, 2019
DOI: 10.1371/journal.pone.0226959
PMID: 31887193
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
338.41Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.29Molar
Refractivity
87.48