Structure database (LMSD)

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LM IDLMFA02000282
Common Name12S,13R-EpOME
Systematic Name12S,13R-epoxy-9Z-octadecenoic acid
Synonyms(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid; Vernolic acid
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107]
PubChem CID6449780
KEGG IDC08368
PlantFA ID10337
CAYMAN ID52450
InChIKeyCCPPLLJZDQAOHD-GJGKEFFFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,1
1,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1
SMILESC(CCCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
328.69Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.67Molar
Refractivity
87.54