Structure Database (LMSD)

Common Name
Tucupentol
Systematic Name
Synonyms
LM ID
LMPK03000053
Status
Active
Exact Mass
Calculate m/z
612.46012
Formula


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)
SQDIWMIOUCHMEV-WAIQCWCTSA-N
InChi (Click to copy)
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-19-31(38)32(39)21-22-33(40)34-23-20-30(43-34)18-14-16-28(36)15-13-17-29(37)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28?,29-,30-,31-,32-,33+,34+/m0/s1
SMILES (Click to copy)
C(CC(O)CCC[C@@H]1O[C@@H]([C@H](O)CC[C@H](O)[C@@H](O)CCCCCCCCCCCC)CC1)C[C@H](O)CC1C(=O)O[C@@H](C)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona montana (#49857)
Magnoliopsida (#3398)
Tucupentol, a novel mono-tetrahydrofuranic acetogenin from Annona montana, as a potent inhibitor of mitochondrial complex I.,
Chem Biodivers, 2009
Pubmed ID: 19319860

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 654.38
Topological Polar Surface Area 140.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 8.32
Molar Refractivity 173.68

Admin

Created at
9th Jun 2020
Updated at
9th Jun 2020