Structure database (LMSD)

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LM IDLMFA02000031
Common Name2R-HpOTrE
Systematic Name2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid
Synonyms-
Exact Mass
326.2093 (neutral)    Calculate m/z:
FormulaC18H30O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID16061057
InChIKeyJFASLUAXMZUDIC-HWVTWIRUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O5/c1-2-3-10-13-16(19)14-11-8-6-4-5-7-9-12-15-17(23-22)18(20)21/h
3,6,8,10,14,17,19,22H,2,4-5,7,9,11-13,15H2,1H3,(H,20,21)/b8-6-,10-3-,16-14+/t17-
/m1/s1
SMILESC([C@H](OO)CCCCCC/C=C\C/C=C(/O)\C/C=C\CC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
353.35Topological Polar
Surface Area
86.99Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.47Molar
Refractivity
91.73