Structure Database (LMSD)

Common Name
Annopurpuricin D
Systematic Name
Synonyms
LM ID
LMPK03000039
Status
Active
Exact Mass
Calculate m/z
622.480855
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)
KSAFARRKIZOQBH-LUVUIASKSA-N
InChi (Click to copy)
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C1[C@H]([C@@H]2O[C@@H]([C@H](O)CCCCCCC[C@@H](O)CC3C(=O)O[C@@H](C)C=3)CC2)O[C@@H]([C@@H](O)CCCCCCCCCCCCC)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona purpurea (#1123437)
Magnoliopsida (#3398)
Cytotoxic Acetogenins from the Roots of Annona purpurea.,
Int J Mol Sci, 2019
Pubmed ID: 31014011

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 667.83
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.15
Molar Refractivity 179.56

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