Structure Database (LMSD)

Common Name
Annosquatin A
Systematic Name
Synonyms
LM ID
LMPK03000047
Formula
C37H66O8
Exact Mass
Calculate m/z
638.47577
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)
Six cytotoxic annonaceous acetogenins from Annona squamosa seeds.,
Food Chem, 2012
Pubmed ID: 22953811

String Representations

InChiKey (Click to copy)
NPLRTXLNXGIFSH-JKRVFUSESA-N
InChi (Click to copy)
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-10-11-12-15-18-29(38)33-22-24-35(44-33)31(40)20-21-32(41)36-25-23-34(45-36)30(39)19-16-13-14-17-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,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)CCCCCCCCCCCCC)CC1)CCCCC1C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID
171119278

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 676.62
Topological Polar Surface Area 131.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 9.41
Molar Refractivity 181.46

Admin

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