Structure Database (LMSD)

Common Name
Squamotin B
Systematic Name
Synonyms
LM ID
LMPK03000016
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
Helleborus lividus (#171890)
Magnoliopsida (#3398)
Eight new cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Chin J Nat Med, 2019
Pubmed ID: 31076132

String Representations

InChiKey (Click to copy)
VQSNHQAJAVEYPH-HJPPHTJLSA-N
InChi (Click to copy)
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-18-21-30-28-29(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)
C1[C@H]([C@@H]2O[C@H](CC2)[C@H](O)CCCCCC2C(=O)O[C@@H](C)C=2)O[C@@H]([C@@H](O)CCCCCCCCCCCCCCCCC)C1

Other Databases

PubChem CID
171121164

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
6th Jun 2020
Updated at
6th Jun 2020