Structure Database (LMSD)

O OH
Common Name
Isorumelenic acid
Systematic Name
9Z,13E,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000298
Formula
C18H30O2
Exact Mass
Calculate m/z
278.22458
Sum Composition
FA 18:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
REOBRTYMNNYVNT-NZCJRGAMSA-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/h3-6,9-10H,2,7-8,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,10-9-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC/C=C/C=C\CC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bos taurus (#9913)
Mammalia (#40674)
Analysis of alpha-linolenic acid biohydrogenation intermediates in milk fat with emphasis on conjugated linolenic acids.,
J Dairy Sci, 2005
Pubmed ID: 16107413

Other Databases

PubChem CID
9903770

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 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.66
Molar Refractivity 86.9

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Created at
-
Updated at
19th Mar 2024