Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK03000042
Common NameXymarginatin
Systematic Name-
Synonyms-
Exact Mass
556.4855 (neutral)    Calculate m/z:
FormulaC37H64O3
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyLRCONVSTFBECAT-KBTULLHKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
Click to highlight InChI
SMILES
C(CCCC/C=C\CC/C=C\CCCCCCCCCCCCCC)(=O)CCCCCCCC1C(=O)O[C@@H](C)C=1
Click to highlight SMILES
StatusActive
ReferencesXymarginatin: a new acetogenin inhibitor of mitochondrial electron transport from Xylopia emarginata Mart., Annonaceae
Rev. Bras. Farmacogn 2009
DOI: 10.1590/S0102-695X2009000600013
Calculated physicochemical properties (?):
 Heavy Atoms40Rings1Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
649.47Topological Polar
Surface Area
45.44Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP11.99Molar
Refractivity
173.15