Structure Database (LMSD)

Common Name
methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate
Systematic Name
methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate
Synonyms
LM ID
LMFA01040054
Status
Active
Exact Mass
Calculate m/z
396.25119
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)
SGTSZTLPOBUMKG-CXQIITPCSA-N
InChi (Click to copy)
InChI=1S/C22H36O6/c1-3-17(26-24)14-15-19-18(20-16-21(19)28-27-20)12-10-8-6-4-5-7-9-11-13-22(23)25-2/h10,12,14-15,17-21,24H,3-9,11,13,16H2,1-2H3/b12-10+,15-14+
SMILES (Click to copy)
C1(/C=C/CCCCCCCCC(OC)=O)C2OOC(C2)C1/C=C/C(OO)CC

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 409.26
Topological Polar Surface Area 78.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 6.03
Molar Refractivity 107.77

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Created at
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Updated at
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