Structure Database (LMSD)

Common Name
Protegenin A
Systematic Name
9E-Octadecaen-11,13,15,17-tetraynoic acid
Synonyms
LM ID
LMFA01031247
Status
Active
Exact Mass
Calculate m/z
266.13068
Formula
Abbrev


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)
AMCJPHJAMUEWRC-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C18H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10H,11-17H2,(H,19,20)/b10-9+
SMILES (Click to copy)
C(CCCCCCC/C=C/C#CC#CC#CC#C)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudomonas protegens Cab57 (#1420599)
Gammaproteobacteria (#1236)
Genome Mining Discovery of Protegenins A-D, Bacterial Polyynes Involved in the Antioomycete and Biocontrol Activities of Pseudomonas protegens.,
ACS Chem Biol, 2021
Pubmed ID: 34015911

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 311.14
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.00
Molar Refractivity 81.26

Reactions

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Reactions graph legend

Admin

Created at
28th May 2021
Updated at
25th Apr 2022