Structure database (LMSD)

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LM IDLMFA01090044
Common Name9-chloro-10-hydroxy-hexadecanoic acid
Systematic Name9-chloro-10-hydroxy-hexadecanoic acid
Synonyms9-Chloro-10-hydroxyhexadecanoic acid
Exact Mass
306.1962 (neutral)    Calculate m/z:
FormulaC16H31ClO3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesHydroxy fatty acids[FA0105]
PubChem CID656826
KEGG IDC13949
InChIKeyYTOQELMVXKVDDX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,1
8H,2-13H2,1H3,(H,19,20)
SMILESOC(=O)CCCCCCCC(Cl)C(O)CCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
324.30Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.31Molar
Refractivity
85.39