Structure Database (LMSD)

Common Name
Muricadienin
Systematic Name
(2S)-4-[(13Z,17Z)-triaconta-13,17-dienyl]-2-methyl-2H-furan-5-one
Synonyms
LM ID
LMPK03000102
Formula
C35H62O2
Exact Mass
Calculate m/z
514.47498
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)
Muricadienin, muridienins and chatenaytrienins, the early precursors of annonaceous acetogenins,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
ZZXWNKPYSIVFNM-YZKHSXCESA-N
InChi (Click to copy)
InChI=1S/C35H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,32-33H,3-13,16-17,20-31H2,1-2H3/b15-14-,19-18-/t33-/m0/s1
SMILES (Click to copy)
C1(O[C@@H](C)C=C1CCCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCC)=O

Other Databases

PubChem CID
101949818

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 1
Aromatic Rings
Rotatable Bonds 27
Van der Waals Molecular Volume 608.72
Topological Polar Surface Area 28.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.03
Molar Refractivity 163.53

Admin

Created at
11th Apr 2022
Updated at
11th Apr 2022