Structure Database (LMSD)

Common Name
Annosquacin B
Systematic Name
Synonyms
LM ID
LMPK03000044
Formula
C37H66O6
Exact Mass
Calculate m/z
606.48594
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Mono-tetrahydrofuran annonaceous acetogenins from Annona squamosa as cytotoxic agents and calcium ion chelators.,
J Nat Prod, 2008
Pubmed ID: 18419154

String Representations

InChiKey (Click to copy)
KUTVANUVEXPGGN-HJPPHTJLSA-N
InChi (Click to copy)
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-13-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32+,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C([C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@@H]([C@@H](O)CCCCCCCCCCCCCC)CC2)CC1)CCCCCCCC1C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID
118726383

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 659.04
Topological Polar Surface Area 91.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 10.89
Molar Refractivity 177.66

Admin

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