Structure Database (LMSD)

Common Name
Squamostanin-D
Systematic Name
Synonyms
LM ID
LMPK03000064
Formula
C37H66O7
Exact Mass
Calculate m/z
622.480855
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)
Supercritical fluid CO2 extraction and simultaneous determination of eight annonaceous acetogenins in Annona genus plant seeds by HPLC-DAD method.,
J Pharm Biomed Anal, 2009
Pubmed ID: 19036545

String Representations

InChiKey (Click to copy)
NOSUNLSYWJSDSJ-SZYNRMFWSA-N
InChi (Click to copy)
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-11-10-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,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)CCCCCCCCCCC)CC1

Other Databases

PubChem CID
171121160

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 667.83
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.15
Molar Refractivity 179.56

Admin

Created at
11th Jun 2020
Updated at
11th Jun 2020