Structure Database (LMSD)

OH O O OH OH OH OH O O
Common Name
Annosquatin B
Systematic Name
Synonyms
LM ID
LMPK03000048
Formula
C37H66O9
Exact Mass
Calculate m/z
654.470685
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)
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

Other Databases

PubChem CID
171119279

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