Structure Database (LMSD)

O OH O
Common Name
Colnelenic acid
Systematic Name
9-[1'E,3'Z,6'Z-trien-1'-yloxy]-non-8E-enoic acid
Synonyms
LM ID
LMFA10000002
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty ethers [FA10]

String Representations

InChiKey (Click to copy)
OYKAXBUWOIRLGF-VMBRNALUSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+
SMILES (Click to copy)
OC(=O)CCCCCC/C=C/O/C=C/C=C\C/C=C\CC

References

Other Databases

KEGG ID
C16320
HMDB ID
HMDB0030996
CHEBI ID
60959
PubChem CID
6441679

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.37
Molar Refractivity 87.89

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Updated at
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