Structure Database (LMSD)

Common Name
methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate
Systematic Name
methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate
Synonyms
LM ID
LMFA01040051
Formula
C19H32O8
Exact Mass
Calculate m/z
388.20972
Sum Composition
FA 19:3;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Chemistry of free radical and singlet oxidation of lipids.,
Prog Lipid Res, 1984
Pubmed ID: 6100997

String Representations

InChiKey (Click to copy)
WBDZRMWZSZDXFJ-YCRREMRBSA-N
InChi (Click to copy)
InChI=1S/C19H32O8/c1-3-9-14-12-16(25-24-14)18-13-17(26-27-18)15(23-21)10-7-5-4-6-8-11-19(20)22-2/h3,9,14-18,21H,4-8,10-13H2,1-2H3/b9-3+
SMILES (Click to copy)
C1(C2OOC(C2)C(OO)CCCCCCCC(=O)OC)OOC(/C=C/C)C1

Other Databases

CHEBI ID
141529
LIPIDBANK ID
DFA8067
PubChem CID
5282886

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 377.58
Topological Polar Surface Area 100.96
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 5.11
Molar Refractivity 97.80

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Created at
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Updated at
6th Jun 2022