Structure Database (LMSD)

O OH HO OH O O O
Common Name
Annopurpuricin B
Systematic Name
Synonyms
LM ID
LMPK03000037
Formula
C37H66O7
Exact Mass
Calculate m/z
622.480855
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

String Representations

InChiKey (Click to copy)
HVGXLTIZNHGPRU-DWYPGFRASA-N
InChi (Click to copy)
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-11-14-17-30(38)20-21-32-22-23-35(43-32)36-25-24-34(44-36)33(40)19-16-13-10-12-15-18-31(39)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](CC[C@@H](O)CCCCCCCCCCC)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

Other Databases

PubChem CID
171119273

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

Admin

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