Structure Database (LMSD)

Common Name
Annosquatin-I
Systematic Name
Synonyms
LM ID
LMPK03000034
Formula
C37H68O9
Exact Mass
Calculate m/z
656.486335
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)
Cytotoxic bistetrahydrofuran annonaceous acetogenins from the seeds of Annona squamosa.,
J Nat Prod, 2011
Pubmed ID: 22011319

String Representations

InChiKey (Click to copy)
FQTXTFTZJMMIOC-KIAYFQORSA-N
InChi (Click to copy)
InChI=1S/C37H66O8.H2O/c1-3-4-18-33(40)36(41)35-24-23-34(45-35)32(39)22-19-29(38)26-31-21-20-30(44-31)17-15-13-11-9-7-5-6-8-10-12-14-16-28-25-27(2)43-37(28)42;/h25,27,29-36,38-41H,3-24,26H2,1-2H3;1H2/t27-,29-,30+,31-,32-,33?,34-,35-,36+;/m0./s1
SMILES (Click to copy)
C1(CCCCCCCCCCCCC[C@@H]2CC[C@H](O2)C[C@@H](O)CC[C@H](O)[C@H]2O[C@H]([C@H](O)C(O)CCCC)CC2)C(=O)O[C@@H](C)C=1.O

Other Databases

PubChem CID
171119282

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
7th Jun 2020
Updated at
7th Jun 2020