Structure Database (LMSD)

Common Name
Chatenaytrienin-4
Systematic Name
(2S)-4-[(13Z,17Z,21Z)-dotriaconta-13,17,21-trienyl]-2-methyl-2H-furan-5-one
Synonyms
LM ID
LMPK03000101
Formula
C37H64O2
Exact Mass
Calculate m/z
540.49063
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
BOWRZSGIKPRYCT-YYYDTODKSA-N
InChi (Click to copy)
InChI=1S/C37H64O2/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/h12-13,16-17,20-21,34-35H,3-11,14-15,18-19,22-33H2,1-2H3/b13-12-,17-16-,21-20-/t35-/m0/s1
SMILES (Click to copy)
C1(O[C@@H](C)C=C1CCCCCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCCC)=O

Other Databases

PubChem CID
101949816

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 1
Aromatic Rings
Rotatable Bonds 28
Van der Waals Molecular Volume 640.68
Topological Polar Surface Area 28.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.59
Molar Refractivity 172.67

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