Structure database (LMSD)

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LM IDLMFA02000200
Common NameIsanolic acid
Systematic Name8-hydroxy-17-octadecene-9,11-diynoic acid
Synonyms17-Octadecene-9,11-diynoic acid, 8-hydroxy-
Exact Mass
290.1882 (neutral)    Calculate m/z:
FormulaC18H26O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDAT ID4841
PubChem CID5312840
PlantFA ID10286
InChIKeyKWLVIGJGNBJKPA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,17,1
9H,1,3-6,9-10,12-13,15-16H2,(H,20,21)
SMILESC(CCCCCCC(O)C#CC#CCCCCC=C)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
330.49Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.81Molar
Refractivity
86.07