Structure Database (LMSD)

Common Name
Muricin N
Systematic Name
Synonyms
LM ID
LMPK03000071
Formula
C35H64O7
Exact Mass
Calculate m/z
596.465205
Status
Curated
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)
Isolation of three new annonaceous acetogenins from Graviola fruit (Annona muricata) and their anti-proliferation on human prostate cancer cell PC-3.,
Bioorg Med Chem Lett, 2016
Pubmed ID: 27499453

String Representations

InChiKey (Click to copy)
KTSYGCBXELOAAN-SZBWXFEDSA-N
InChi (Click to copy)
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-12-15-18-21-31(38)33-22-23-34(42-33)32(39)26-30(37)20-17-14-11-9-10-13-16-19-29(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)CCCCCCCCCC(O)C[C@H](O)[C@H]2O[C@H]([C@@H](O)CCCCCCCCCCC)CC2)C(=O)O[C@H]1C

Other Databases

PubChem CID
171120609

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

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Created at
11th Jun 2020
Updated at
11th Jun 2020