Structure Database (LMSD)

Common Name
beta-calendic acid
Systematic Name
8E,10E,12E-octadecatrienoic acid
Synonyms
  • trans-8, trans-10, trans-12-octadecatrienoic acid
  • C18:3n-6,8,10
LM ID
LMFA01030145
Status
Active
Exact Mass
Calculate m/z
278.22458
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
DQGMPXYVZZCNDQ-OBWVEWQSSA-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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Calendula officinalis (#41496)
Magnoliopsida (#3398)
The Isolation of Octadec-8 : 10 : 12-trienoic Acid from Marigold - seed Oil,
J Chem Soc, 1956

Other Databases

CHEBI ID
LIPIDBANK ID
DFA0184
PubChem CID
PlantFA 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

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

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Created at
-
Updated at
25th Apr 2022