Structure Database (LMSD)

Common Name
Adipostatin E
Systematic Name
5-(11-ethyl-12-methyl)tridecylbenzene-1,3-diol
Synonyms
  • 5-n-(11-ethyl-12-methyl)tridecylresorcinol
LM ID
LMPK15030048
Status
Active
Exact Mass
Calculate m/z
334.28718
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PMQUBAACZVQVHT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H38O2/c1-4-20(18(2)3)14-12-10-8-6-5-7-9-11-13-19-15-21(23)17-22(24)16-19/h15-18,20,23-24H,4-14H2,1-3H3
SMILES (Click to copy)
C1(O)C=C(CCCCCCCCCCC(CC)C(C)C)C=C(O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces sp. 20733-1 (#1774111)
Actinomycetia (#1760)
Adipostatins E-J, New Potent Antimicrobials Identified as Inhibitors of Coenzyme-A Biosynthesis.,
Tetrahedron Letts, 2020
Pubmed ID: 32863451

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 375.56
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.83
Molar Refractivity 103.65

Admin

Created at
28th Oct 2020
Updated at
28th Oct 2020