Structure Database (LMSD)

Common Name
methyl 10,12,13,16-bisepidioxy-9-hydroperoxy-14-octadecenoate
Systematic Name
methyl 10,12,13,16-bisepidioxy-9-hydroperoxy-14-octadecenoate
Synonyms
LM ID
LMFA01040057
Status
Active
Exact Mass
Calculate m/z
388.20972
Formula
C19H32O8
Abbrev
FA 19:3;O6
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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)
LWTWZXHNYOALAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H32O8/c1-3-14-11-12-16(25-24-14)18-13-17(26-27-18)15(23-21)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(OOC(C2C=CC(CC)OO2)C1)C(OO)CCCCCCCC(=O)OC

References

Other Databases

CHEBI ID
187238
LIPIDBANK ID
DFA8076
PubChem CID
5282892

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
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Updated at
7th Jun 2022