Structure Database (LMSD)

Common Name
Annonamuricin A
Systematic Name
Synonyms
LM ID
LMPK03000054
Formula
C35H64O7
Exact Mass
Calculate m/z
596.465205
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 muricata (#13337)
Magnoliopsida (#3398)
Novel Annonaceous acetogenins from Graviola (Annona muricata) fruits with strong anti-proliferative activity.,
Tetrahedron Letts, 2017
Pubmed ID: 31798193

String Representations

InChiKey (Click to copy)
WYJPPFWINWEEDB-PMHWKYHPSA-N
InChi (Click to copy)
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-10-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30-,31+,32+,33+,34+/m0/s1
SMILES (Click to copy)
C(CC[C@H](O)CC1C(O[C@@H](C)C=1)=O)CCCCC[C@@H]1O[C@@H]([C@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCC)CC1

Other Databases

PubChem CID
171119269

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 645.59
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.07
Molar Refractivity 171.77

Admin

Created at
9th Jun 2020
Updated at
9th Jun 2020