Structure Database (LMSD)

Common Name
methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate
Systematic Name
methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate
Synonyms
LM ID
LMFA03050013
Formula
C21H34O8
Exact Mass
Calculate m/z
414.22537
Sum Composition
FA 21:4;O6
Status
Active
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)
PHFOFPDSQPMIQP-XUZYXDFQSA-N
InChi (Click to copy)
InChI=1S/C21H34O8/c1-3-4-8-11-17(26-23)14-15-19(27-24)20-16-18(28-29-20)12-9-6-5-7-10-13-21(22)25-2/h5-6,9,12,14-15,17-20,23-24H,3-4,7-8,10-11,13,16H2,1-2H3/b6-5+,12-9+,15-14+
SMILES (Click to copy)
C1C(OOC1/C=C/C=C/CCCC(=O)OC)C(OO)/C=C/C(OO)CCCCC

Other Databases

CHEBI ID
165289
LIPIDBANK ID
DFA8092
PubChem CID
5283150

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