Structure database (LMSD)

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LM IDLMFA03020019
Common Name20-trifluoro-LTB4
Systematic Name5S,12R-dihydroxy-20,20,20-trifluoro-6Z,8E,10E,14Z-eicosatetraenoic acid
Synonyms20-trifluoro-Leukotriene B4
Exact Mass
390.2018 (neutral)    Calculate m/z:
FormulaC20H29F3O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Halogenated fatty acids[FA0109]
LIPIDBANK IDXPR3121
PubChem CID5283133
CAYMAN ID20195
InChIKeyYKIRCSCMMMEEDI-QAASZIRWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H29F3O4/c21-20(22,23)16-9-5-1-2-6-11-17(24)12-7-3-4-8-13-18(25)14-10
-15-19(26)27/h2-4,6-8,12-13,17-18,24-25H,1,5,9-11,14-16H2,(H,26,27)/b4-3+,6-2-,1
2-7+,13-8-/t17-,18-/m1/s1
SMILESC([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC(F)(F)F
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
394.73Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.56Molar
Refractivity
100.74