Structure Database (LMSD)

Common Name
2R-HpOTrE
Systematic Name
2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000031
Formula
C18H30O5
Exact Mass
Calculate m/z
326.209325
Sum Composition
FA 18:3;O3
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
JFASLUAXMZUDIC-HWVTWIRUSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-3-10-13-16(19)14-11-8-6-4-5-7-9-12-15-17(23-22)18(20)21/h3,6,8,10,14,17,19,22H,2,4-5,7,9,11-13,15H2,1H3,(H,20,21)/b8-6-,10-3-,16-14+/t17-/m1/s1
SMILES (Click to copy)
C([C@H](OO)CCCCCC/C=C\C/C=C(/O)\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
165790
PubChem CID
16061057

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 353.35
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.47
Molar Refractivity 91.73

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Created at
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Updated at
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