Structure Database (LMSD)

Common Name
Muridienin-3
Systematic Name
(2S)-4-[(11Z,15Z)-dotriaconta-11,15-dienyl]-2-methyl-2H-furan-5-one
Synonyms
LM ID
LMPK03000104
Formula
C37H66O2
Exact Mass
Calculate m/z
542.50628
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)
Muricadienin, muridienins and chatenaytrienins, the early precursors of annonaceous acetogenins,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
YNPRPJJXZAYRPA-MROWCJNISA-N
InChi (Click to copy)
InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h18-19,22-23,34-35H,3-17,20-21,24-33H2,1-2H3/b19-18-,23-22-/t35-/m0/s1
SMILES (Click to copy)
C1(O[C@@H](C)C=C1CCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
101949817

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 1
Aromatic Rings
Rotatable Bonds 29
Van der Waals Molecular Volume 643.32
Topological Polar Surface Area 28.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.81
Molar Refractivity 172.76

Admin

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