Structure Database (LMSD)

Common Name
Chrysobalanic acid
Systematic Name
4-oxo-octa-deca-9Z,11E,13E,15Z-tetraenoic acid
Synonyms
LM ID
LMFA02000293
Formula
C18H26O3
Exact Mass
Calculate m/z
290.188195
Sum Composition
FA 18:5;O
Status
Active
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]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chrysobalanus icaco (#22978)
Magnoliopsida (#3398)
New tropical seed oils. Part I. conjugated trienoic and tetraenoic acids and their oxo derivatives in the seed oils of Chrysobalanus Icaco and Parinarium Laurinum,
Chem Phys Lipids, 1967

String Representations

InChiKey (Click to copy)
ZYOSGENSARGRME-ZSCYQOFPSA-N
InChi (Click to copy)
InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h3-10H,2,11-16H2,1H3,(H,20,21)/b4-3-,6-5+,8-7+,10-9-
SMILES (Click to copy)
C(CCC(=O)CCCC/C=C\C=C\C=C\C=C/CC)(=O)O

Other Databases

CHEBI ID
187125
PubChem CID
131839804

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 330.49
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.62
Molar Refractivity 87.2

Admin

Created at
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Updated at
14th May 2021