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
Status
Active
Exact Mass
Calculate m/z
414.22537
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

LIPIDBANK ID
PubChem CID

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

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Created at
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Updated at
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