Structure Database (LMSD)

Common Name
Squamostanin-B
Systematic Name
Synonyms
LM ID
LMPK03000063
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)
Two new cytotoxic acetogenins from Annona squamosa.,
J Asian Nat Prod Res, 2009
Pubmed ID: 19408149

String Representations

InChiKey (Click to copy)
RWQXMMPWGQDJFK-GOZNJUPHSA-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

Other Databases

PubChem CID
171121159

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