Structure Database (LMSD)

Common Name
15-OxoEDE
Systematic Name
15-oxo-11Z,13E-eicosadienoic acid
Synonyms
LM ID
LMFA01060073
Formula
C20H34O3
Exact Mass
Calculate m/z
322.250795
Sum Composition
FA 20:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View ion mobility data

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Structural requirements for the inhibition of 5-lipoxygenase by 15-hydroxyeicosa-5,8,11,13-tetraenoic acid analogues.,
J Med Chem, 1987
Pubmed ID: 3806609

String Representations

InChiKey (Click to copy)
QZCMHXPXGACWLJ-QWAPPMFBSA-N
InChi (Click to copy)
InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+
SMILES (Click to copy)
C(/C=C\C=C\C(=O)CCCCC)CCCCCCCCC(=O)O

Other Databases

CHEBI ID
72844
LIPIDBANK ID
DFA8155
PubChem CID
5283013
Cayman ID
37730

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 370.37
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.84
Molar Refractivity 96.62

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Created at
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Updated at
14th Nov 2024