Structure Database (LMSD)

Common Name
Annosquatin B
Systematic Name
Synonyms
LM ID
LMPK03000048
Status
Active
Exact Mass
Calculate m/z
654.470685
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)
VJSMZPUJLVDXSO-JBUUXRNWSA-N
InChi (Click to copy)
InChI=1S/C37H66O9/c1-3-4-9-15-28(38)16-11-6-5-7-12-17-29(39)33-21-23-35(45-33)31(41)19-20-32(42)36-24-22-34(46-36)30(40)18-13-8-10-14-27-25-26(2)44-37(27)43/h25-26,28-36,38-42H,3-24H2,1-2H3/t26-,28?,29+,30+,31-,32-,33-,34-,35-,36-/m0/s1
SMILES (Click to copy)
C([C@@H](O)[C@H]1O[C@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@H](O2)[C@H](O)CCCCCCCC(O)CCCCC)CC1)CCCCC1C(=O)O[C@@H](C)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Six cytotoxic annonaceous acetogenins from Annona squamosa seeds.,
Food Chem, 2012
Pubmed ID: 22953811

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 685.41
Topological Polar Surface Area 152.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 8.66
Molar Refractivity 183.36

Admin

Created at
8th Jun 2020
Updated at
9th Jun 2020