Structure Database (LMSD)

Common Name
methyl 13,15-dihydroperoxy-9Z,11E,16E-octadecatrienoate
Systematic Name
methyl 13,15-dihydroperoxy-9Z,11E,16E-octadecatrienoate
Synonyms
LM ID
LMFA01040048
Status
Active
Exact Mass
Calculate m/z
356.21989
Formula
C19H32O6
Abbrev
FA 19:3;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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)
KHLRSDSKUCXNKZ-YQACTPRESA-N
InChi (Click to copy)
InChI=1S/C19H32O6/c1-3-13-17(24-21)16-18(25-22)14-11-9-7-5-4-6-8-10-12-15-19(20)23-2/h3,7,9,11,13-14,17-18,21-22H,4-6,8,10,12,15-16H2,1-2H3/b9-7-,13-3+,14-11+
SMILES (Click to copy)
C(CCCCCCC(=O)OC)/C=C\C=C\C(OO)CC(OO)/C=C/C

References

Other Databases

LIPIDBANK ID
DFA8064
PubChem CID
5282883

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 379.44
Topological Polar Surface Area 85.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.60
Molar Refractivity 97.80

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Created at
-
Updated at
7th Jun 2022