Structure Database (LMSD)

Common Name
Annopurpuricin E
Systematic Name
Synonyms
LM ID
LMPK03000040
Formula
C37H64O4
Exact Mass
Calculate m/z
572.48046
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 purpurea (#1123437)
Magnoliopsida (#3398)
Cytotoxic Acetogenins from the Roots of Annona purpurea.,
Int J Mol Sci, 2019
Pubmed ID: 31014011

String Representations

InChiKey (Click to copy)
IOTCWZPGYLQJOV-FTVYQIFWSA-N
InChi (Click to copy)
InChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-33-35(40-33)36-34(41-36)29-26-23-20-17-18-21-24-27-32-30-31(2)39-37(32)38/h19,22,30-31,33-36H,3-18,20-21,23-29H2,1-2H3/b22-19-/t31-,33?,34?,35?,36?/m0/s1
SMILES (Click to copy)
C1=C(C(=O)O[C@H]1C)CCCCCCCCCC1OC1C1OC1CC/C=C\CCCCCCCCCCCCCCC

Other Databases

PubChem CID
171119276

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 3
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 638.82
Topological Polar Surface Area 53.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 12.15
Molar Refractivity 173.76

Admin

Created at
8th Jun 2020
Updated at
8th Jun 2020