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
3D model of alpha-calendic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
DFA0183
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
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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Admin
Created at
-
Updated at
25th Apr 2022