Structure Database (LMSD)

O OH O
Common Name
Colneleic acid
Systematic Name
9-[1'E,3'Z-dien-1'-yloxy]-non-8E-enoic acid
Synonyms
LM ID
LMFA10000001
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;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)
HHZKKFXQEIBVEV-CXXUKANQSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+
SMILES (Click to copy)
OC(=O)CCCCCC/C=C/O/C=C/C=C\CCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum tuberosum (#4113)
Magnoliopsida (#3398)
The enzymic conversion of linoleic acid into 9-(nona-1',3'-dienoxy)non-8-enoic acid, a novel unsaturated ether derivative isolated from homogenates of Solanum tuberosum tubers.,
Biochem J, 1972
Pubmed ID: 4658996

Other Databases

HMDB ID
HMDB0030995
CHEBI ID
60956
PubChem CID
6441681

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.59
Molar Refractivity 87.98

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

Admin

Created at
-
Updated at
4th Feb 2021