Structure database (LMSD)

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LM IDLMFA01030119
Common NameMangold's acid (W)
Systematic Name9E,11E-octadecadienoic acid
Synonymstrans-9, trans-11-octadecadienoic acid; C18:2n-7,9; Isolinoleic acid
Exact Mass
280.2402 (neutral)    Calculate m/z:
FormulaC18H32O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
AbbrevFA 18:2
LIPIDBANK IDDFA0158
PubChem CID5282796
HMDB IDHMDB0005047
CHEBI ID88464
PlantFA ID10092
CAYMAN ID90370
InChIKeyJBYXPOFIGCOSSB-XBLVEGMJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+
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SMILES
C(/C=C/CCCCCC)=C\CCCCCCCC(=O)O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
329.62Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.88Molar
Refractivity
86.99