Structure Database (LMSD)

OH O O O
Common Name
methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate
Systematic Name
methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate
Synonyms
LM ID
LMFA01040039
Formula
C19H32O4
Exact Mass
Calculate m/z
324.23006
Sum Composition
FA 19:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroperoxy fatty acids [FA0104]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
GSDDTQBCPWWRBN-GWENILSLSA-N
InChi (Click to copy)
InChI=1S/C19H32O4/c1-3-15-18(23-21)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)22-2/h3,5,7,11,13,15,18,21H,4,6,8-10,12,14,16-17H2,1-2H3/b7-5-,13-11-,15-3+
SMILES (Click to copy)
C(CCCCCCC(=O)OC)/C=C\C/C=C\CC(OO)/C=C/C

References

Other Databases

CHEBI ID
186941
LIPIDBANK ID
DFA8055
PubChem CID
5282874

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 361.86
Topological Polar Surface Area 55.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.67
Molar Refractivity 94.54

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Created at
-
Updated at
7th Jun 2022