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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030854
Common Name16:1(5Z)
Systematic Name5Z-hexadecenoic acid
SynonymsC16:1n-11
Exact Mass
254.2246 (neutral)    Calculate m/z:
FormulaC16H30O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 16:1
PubChem CID13105360
PlantFA ID10381
InChIKeyKVXIRQZWCOAYRD-QXMHVHEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18)/b12-11-
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SMILES
C(CCC/C=C\CCCCCCCCCC)(=O)O
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StatusActive
ReferencesCharacteristics of the Fatty Acid Composition
of a Deep-Sea Vent Gastropod, Ifremeria nautilei
Hiroaki Saito, Jun Hashimot
Lipids (2010) 45:537-54
Calculated physicochemical properties (?):
 Heavy Atoms18Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
297.66Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.33Molar
Refractivity
77.85