Structure Database (LMSD)

Common Name
methyl 9,12,13,15-bisepidioxy-16-hydroperoxy-10-octadecenoate
Systematic Name
methyl 9,12,13,15-bisepidioxy-16-hydroperoxy-10-octadecenoate
Synonyms
LM ID
LMFA01040058
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

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)
QAMDHRQSVQULEB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-11-14(24-25-16)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3
SMILES (Click to copy)
C1(C2C=CC(CCCCCCCC(OC)=O)OO2)OOC(C(OO)CC)C1

Other Databases

CHEBI ID
185737
LIPIDBANK ID
DFA8077
PubChem CID
5282893

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

Admin

Created at
-
Updated at
7th Jun 2022