Structure database (LMSD)

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LM IDLMFA02000389
Common NameTrewioidesine A
Systematic Name11R,12R-epoxy-8-oxo-9E-octadecenoic acid
Synonyms-
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
AbbrevFA 18:3;O2
PubChem CID-
InChIKeyXXXKROALTSNGOI-UEWLMQCVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-2-3-4-8-11-16-17(22-16)14-13-15(19)10-7-5-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+/t16-,17-/m1/s1
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SMILES
C(CCCCCCC(=O)/C=C/[C@H]1O[C@@H]1CCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic RingsRotatable Bonds14
 van der Waals
Molecular Volume
334.84Topological Polar
Surface Area
66.90Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.85Molar
Refractivity
87.93