Structure database (LMSD)

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LM IDLMFA02000033
Common Name2R-HOTrE
Systematic Name2R-hydroxy-9Z,12Z,15Z-octadecatrienoic acid
Synonyms-
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID16061058
PlantFA ID10410
InChIKeyJQXGCBKGIBTCHY-KITAFTRQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-
7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-/t17-/m1/s1
SMILESC([C@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.92Molar
Refractivity
88.80