Structure Database (LMSD)

Common Name
Muricin J
Systematic Name
Synonyms
LM ID
LMPK03000067
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)
Three new anti-proliferative Annonaceous acetogenins with mono-tetrahydrofuran ring from graviola fruit (Annona muricata).,
Bioorg Med Chem Lett, 2014
Pubmed ID: 24780120

String Representations

InChiKey (Click to copy)
ZDANXZCBHHUPJI-FQVBGTDNSA-N
InChi (Click to copy)
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-15-18-21-31(38)33-22-23-34(42-33)32(39)26-30(37)20-17-14-12-11-13-16-19-29(36)25-28-24-27(2)41-35(28)40/h24,27,29-34,36-39H,3-23,25-26H2,1-2H3/t27-,29-,30?,31-,32+,33+,34+/m0/s1
SMILES (Click to copy)
C1=C(C[C@@H](O)CCCCCCCCC(O)C[C@@H](O)[C@@H]2O[C@H](CC2)[C@@H](O)CCCCCCCCCCCC)C(=O)O[C@H]1C

Other Databases

PubChem CID
86298571

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
11th Jun 2020
Updated at
11th Jun 2020