Structure Database (LMSD)

OH O OH
Common Name
2R-HOTrE
Systematic Name
2R-hydroxy-9Z,12Z,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000033
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
JQXGCBKGIBTCHY-KITAFTRQSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-/t17-/m1/s1
SMILES (Click to copy)
C([C@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC)(=O)O

References

Other Databases

KEGG ID
C16342
CHEBI ID
76234
PubChem CID
16061058
PlantFA ID
10410

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.92
Molar Refractivity 88.80

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Created at
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Updated at
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