Structure Database (LMSD)

Common Name
Annotemoyin Y
Systematic Name
Synonyms
LM ID
LMPK03000108
Formula
C35H64O5
Exact Mass
Calculate m/z
564.475375
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)
Three new cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Nat Prod Res, 2022
Pubmed ID: 36260488

String Representations

InChiKey (Click to copy)
ISPWEJBYPREDKE-JUZBSFEJSA-N
InChi (Click to copy)
InChI=1S/C35H64O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31(36)33-26-27-34(40-33)32(37)25-22-21-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32-,33-,34-/m0/s1
SMILES (Click to copy)
C([C@H](O)[C@@H]1CC[C@H](O1)[C@@H](O)CCCCCCCCCCCCCCCCCCCC)CCCC1C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID
171116487

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings
Rotatable Bonds 26
Van der Waals Molecular Volume 628.01
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 10.55
Molar Refractivity 167.97

Admin

Created at
26th Oct 2022
Updated at
26th Oct 2022