Structure Database (LMSD)

Common Name
alpha-calendic acid
Systematic Name
8E,10E,12Z-octadecatrienoic acid
Synonyms
  • trans-8, trans-10, cis-12-octadecatrienoic acid
  • C18:3n-6,8,10
  • Calendulicacid
  • a-calendic acid
LM ID
LMFA01030144
Status
Active
Exact Mass
Calculate m/z
278.22458
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DQGMPXYVZZCNDQ-KBPWROHVSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+
SMILES (Click to copy)
C(=C/C=C\CCCCC)\C=C\CCCCCCC(=O)O

References

Other Databases

Wikipedia
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.66
Molar Refractivity 86.90

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Updated at
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