Structure Database (LMSD)

Common Name
Agrocybin
Systematic Name
8-hydroxyocta-2,4,6-triynamide
Synonyms
LM ID
LMFA08010027
Status
Active
Exact Mass
Calculate m/z
147.032029
Formula


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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)
OXONWCQUZYDTNF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H5NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,7H2,(H2,9,11)
SMILES (Click to copy)
C(C#CC#CCO)#CC(=O)N

References

Reference
Progress in the Chemistry of Organic Natural Products. Book series Volume 25. California Institute of Technology Pasadena, USA. Authors: P. R. Ashurst, F. Bohlmann, L. Farkas, Y. Gaoni, H. Kling, R. Mechoulam, G. A. Morrison, L. Pallos, J. Romo, A. Romo De Vivar, J. K. Sutherland, E. Waldschmidt-Leitz and Th. Wieland. Editor L. Zechmeister.

https://doi.org/10.1007/978-3-7091-8164-5

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Agrocybe sp. (#1967158)
Agaricomycetes (#155619)
Progress in the Chemistry of Organic Natural Products, 1967

Other Databases

HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 157.06
Topological Polar Surface Area 63.32
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP -1.24
Molar Refractivity 40.10

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Created at
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Updated at
21st Jul 2021