Structure Database (LMSD)

Common Name
Squamostanin-A
Systematic Name
Synonyms
LM ID
LMPK03000062
Status
Active
Exact Mass
Calculate m/z
638.47577
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)
RWQXMMPWGQDJFK-RPOUVYNESA-N
InChi (Click to copy)
InChI=1S/C37H66O8/c1-3-4-5-8-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-7-6-9-11-15-28-26-27(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)
C1=C(C(=O)O[C@H]1C)CCCCCCCC[C@H]1CC[C@@H](O1)[C@@H](O)CC[C@@H](O)[C@H]1O[C@H]([C@@H](O)CCC[C@H](O)CCCCCCC)CC1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Two new cytotoxic acetogenins from Annona squamosa.,
J Asian Nat Prod Res, 2009
Pubmed ID: 19408149

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
11th Jun 2020
Updated at
11th Jun 2020