Structure Database (LMSD)

Common Name
Mangold's acid
Systematic Name
9E,11E-octadecadienoic acid
Synonyms
  • trans-9, trans-11-octadecadienoic acid
  • C18:2n-7,9
  • Isolinoleic acid
  • 9(E),11(E)-ODE
LM ID
LMFA01030119
Formula
Exact Mass
Calculate m/z
280.24023
Sum Composition
Status
Active


Classification

Reactions

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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
JBYXPOFIGCOSSB-XBLVEGMJSA-N
InChi (Click to copy)
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+
SMILES (Click to copy)
C(/C=C/CCCCCC)=C\CCCCCCCC(=O)O

Other Databases

Wikipedia
HMDB ID
CHEBI ID
LIPIDBANK ID
DFA0158
PubChem CID
PlantFA ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 329.62
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.88
Molar Refractivity 86.99

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Created at
-
Updated at
5th Jan 2023