Structure Database (LMSD)

Common Name
Ixoric acid
Systematic Name
8Z,10Z,12Z,14E-octadecatetraenoic acid
Synonyms
LM ID
LMFA02000296
Formula
C18H28O2
Exact Mass
Calculate m/z
276.20893
Sum Composition
FA 18:4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ixora chinensis (#591727)
Magnoliopsida (#3398)
AC18 conjugated tetraenoic acid from Ixora chinensis seed oil,
Phytochemistry, 1990

String Representations

InChiKey (Click to copy)
FCQPVKRMQXBSAO-GGBIPKAMSA-N
InChi (Click to copy)
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-11H,2-3,12-17H2,1H3,(H,19,20)/b5-4+,7-6-,9-8-,11-10-
SMILES (Click to copy)
C(CCCCCC/C=C\C=C/C=C\C=C\CCC)(=O)O

Other Databases

PubChem CID
14583652
PlantFA ID
10124

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 324.34
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.44
Molar Refractivity 86.81

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Updated at
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