Structure database (LMSD)

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LM IDLMFA04000052
Common Name16,17S-DHA-epoxide
Systematic Name16,17S-epoxy-4Z,7Z,10Z,12E,14E,19Z-docosahexaenoic acid
Synonyms-
Exact Mass
342.2195 (neutral)    Calculate m/z:
FormulaC22H30O3
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassOther Docosanoids [FA0400]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107]
PubChem CID52921993
InChIKeyXLYRHVKBJYDBOS-DZMZNAAPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-2
2(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,12-10+,
13-11-,14-3-,18-15+/t20?,21-/m0/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
384.69Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.11Molar
Refractivity
105.54