Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA08010027
Common NameAgrocybin
Systematic Name8-hydroxyocta-2,4,6-triynamide
Synonyms-
Exact Mass
147.0320 (neutral)    Calculate m/z:
FormulaC8H5NO2
CategoryFatty Acyls [FA]
Main ClassFatty amides [FA08]
Sub ClassPrimary amides [FA0801]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID11004
HMDB IDHMDB0030481
InChIKeyOXONWCQUZYDTNF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H5NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,7H2,(H2,9,11)
SMILESC(C#CC#CCO)#CC(=O)N
StatusActive
ReferencesProgress 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
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
157.06Topological Polar
Surface Area
63.32Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP-1.24Molar
Refractivity
40.10