Structure Database (LMSD)

Common Name
Xymarginatin
Systematic Name
Synonyms
LM ID
LMPK03000042
Status
Active
Exact Mass
Calculate m/z
556.485545
Formula


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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

String Representations

InChiKey (Click to copy)
LRCONVSTFBECAT-KBTULLHKSA-N
InChi (Click to copy)
InChI=1S/C37H64O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-31-36(38)32-29-26-23-24-27-30-35-33-34(2)40-37(35)39/h16-17,20-21,33-34H,3-15,18-19,22-32H2,1-2H3/b17-16-,21-20-/t34-/m0/s1
SMILES (Click to copy)
C(CCCC/C=C\CC/C=C\CCCCCCCCCCCCCC)(=O)CCCCCCCC1C(=O)O[C@@H](C)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xylopia emarginata (#1005658)
Magnoliopsida (#3398)
Xymarginatin: a new acetogenin inhibitor of mitochondrial electron transport from Xylopia emarginata Mart., Annonaceae,
Rev. Bras. Farmacogn, 2009

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 649.47
Topological Polar Surface Area 45.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 11.99
Molar Refractivity 173.15

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Created at
8th Jun 2020
Updated at
8th Jun 2020