Structure Database (LMSD)

Common Name
Actinomiaolone
Systematic Name
(S)-5-tritriacontyldihydrofuran-2(3H)-one
Synonyms
  • 4S-heptatriacontanolide
  • S-gamma-heptatriacontalactone
LM ID
LMFA07040192
Formula
C37H72O2
Exact Mass
Calculate m/z
548.55323
Sum Composition
FA 37:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Actinomadura miaoliensis (#430685)
Actinomycetes (#1760)
Phytochemical investigation of the culture broth of actinomycete Actinomadura miaoliensis BCRC 16873,
Chem Nat Comp, 2013

String Representations

InChiKey (Click to copy)
QDMSVBSGCFFYNT-BHVANESWSA-N
InChi (Click to copy)
InChI=1S/C37H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35-37(38)39-36/h36H,2-35H2,1H3/t36-/m0/s1
SMILES (Click to copy)
[C@H]1(OC(=O)CC1)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
129882258

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 1
Aromatic Rings
Rotatable Bonds 32
Van der Waals Molecular Volume 651.24
Topological Polar Surface Area 28.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 13.48
Molar Refractivity 173.04

Admin

Created at
16th Jun 2023
Updated at
16th Jun 2023