Structure Database (LMSD)

Common Name
methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate
Systematic Name
methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate
Synonyms
LM ID
LMFA01040061
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]
Fatty Acids and Conjugates [FA01]
Hydroperoxy fatty acids [FA0104]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
OBEKWAFMLDTVLC-MFDVASPDSA-N
InChi (Click to copy)
InChI=1S/C21H34O8/c1-3-4-5-6-7-8-9-11-16-14-18(27-26-16)20-15-19(28-29-20)17(25-23)12-10-13-21(22)24-2/h7-9,11,16-20,23H,3-6,10,12-15H2,1-2H3/b8-7+,11-9+
SMILES (Click to copy)
C1C(OOC1C1OOC(C(OO)CCCC(=O)OC)C1)/C=C/C=C/CCCCC

Other Databases

CHEBI ID
169095
LIPIDBANK ID
DFA8094
PubChem CID
5282894

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 409.54
Topological Polar Surface Area 100.96
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 5.66
Molar Refractivity 106.94

Admin

Created at
-
Updated at
7th Jun 2022