Structure database (LMSD)

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LM IDLMFA01140024
Common NameMajusculoic acid
Systematic Name4S,5S-methylene-11-bromo-8E,10Z-tetradecadienoic acid
Synonyms-
Exact Mass
314.0881 (neutral)    Calculate m/z:
FormulaC15H23BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Halogenated fatty acids[FA0109]
PubChem CID11602110
InChIKeyXSRLEFWNCQOETJ-SULJWLEGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H23BrO2/c1-2-6-14(16)8-5-3-4-7-12-11-13(12)9-10-15(17)18/h3,5,8,12-1
3H,2,4,6-7,9-11H2,1H3,(H,17,18)/b5-3+,14-8-/t12-,13-/m0/s1
SMILESC(CC[C@@]1([H])C[C@]1([H])CC/C=C/C=C(\Br)/CCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings1Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
284.64Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.90Molar
Refractivity
78.76