Structure database (LMSD)

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LM IDLMFA01090058
Common Name11-chloro-12-hydroxy-octadecanoic acid
Systematic Name11-chloro-12-hydroxy-octadecanoic acid
Synonyms18:0(11Cl,12OH)
Exact Mass
334.2275 (neutral)    Calculate m/z:
FormulaC18H35ClO3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesHydroxy fatty acids[FA0105], Octadecanoids[FA02]
PubChem CID56614806
InChIKeyORELREQLYAGMOB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H35ClO3/c1-2-3-4-11-14-17(20)16(19)13-10-8-6-5-7-9-12-15-18(21)22/h1
6-17,20H,2-15H2,1H3,(H,21,22)
SMILESC(CCCCCCCCCC(Cl)C(O)CCCCCC)(=O)O
StatusActive
ReferencesNatural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
358.90Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.09Molar
Refractivity
94.62