Structure Database (LMSD)

Common Name
methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate
Systematic Name
methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate
Synonyms
LM ID
LMFA03050014
Formula
C21H34O8
Exact Mass
Calculate m/z
414.22537
Sum Composition
FA 21:4;O6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
AWZPWRYFAAHRSV-NABOWOGOSA-N
InChi (Click to copy)
InChI=1S/C21H34O8/c1-3-4-7-11-17(26-23)12-8-5-6-9-13-18-16-20(29-28-18)19(27-24)14-10-15-21(22)25-2/h5-6,8-9,12-13,17-20,23-24H,3-4,7,10-11,14-16H2,1-2H3/b6-5+,12-8+,13-9+
SMILES (Click to copy)
C(/C=C/C=C/C(OO)CCCCC)=C\C1OOC(C(OO)CCCC(=O)OC)C1

Other Databases

CHEBI ID
178474
LIPIDBANK ID
DFA8093
PubChem CID
5283151

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 419.26
Topological Polar Surface Area 107.82
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 5.87
Molar Refractivity 108.57

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Created at
-
Updated at
7th Jun 2022