Structure database (LMSD)

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LM IDLMFA01030558
Common NameIsanic acid
Systematic Name17-octadecene-9,11-diynoic acid
Synonyms17-Octadecene-9,11-diynoic acid; Erythrogenic acid
Exact Mass
274.1933 (neutral)    Calculate m/z:
FormulaC18H26O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
LIPIDAT ID5738
PubChem CID5312686
PlantFA ID10108
InChIKeyOASRDXXKKGHDJZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-6,11-17H2,(H,19,20)
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SMILES
C(CCCCCCCC#CC#CCCCCC=C)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
321.70Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.55Molar
Refractivity
84.17