Structure database (LMSD)

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LM IDLMFA02000053
Common Name12,13S-EOT
Systematic Name12,13S-epoxy-9Z,11,15Z-octadecatrienoic acid
Synonyms(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate;(9Z,15Z)-(13S)-12,13-
Epoxyoctadeca-9,11,15-trienoic acid; 12,13(S)-EOT; 12,13(S)-epoxy-9(Z),11,15(Z)
-octadecatrienoic acid
Exact Mass
292.2038 (neutral)    Calculate m/z:
FormulaC18H28O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107]
PubChem CID5280712
KEGG IDC04672
CHEBI ID15653
InChIKeyYZBZORUZOSCZRN-DSRRMRMISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8
,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14+/t16-/m0/s1
SMILESC1(/O[C@H]/1C/C=C\CC)=C\C=C/CCCCCCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
323.41Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.28Molar
Refractivity
86.61