Structure Database (LMSD)

HO O O O O O O O
Common Name
methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate
Systematic Name
methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate
Synonyms
LM ID
LMFA01040052
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

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)
HDHNZAODPDSIEW-CSKARUKUSA-N
InChi (Click to copy)
InChI=1S/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-14(24-25-16)10-8-6-4-5-7-9-11-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+
SMILES (Click to copy)
C1(C2OOC(C2)/C=C/CCCCCCC(=O)OC)OOC(C(OO)CC)C1

References

Other Databases

CHEBI ID
186353
LIPIDBANK ID
DFA8068
PubChem CID
5282887

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
-
Updated at
7th Jun 2022