Structure Database (LMSD)
Common Name
Xymarginatin
Systematic Name
Synonyms
3D model of Xymarginatin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
Rev. Bras. Farmacogn, 2009
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
Other Databases
PubChem CID
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
Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020