Metabolomics Structure Database

 
MW REGNO: 69542
Common Name:Cadiamine
Systematic Name:6-[8-hydroxy-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]piperidin-2-one
RefMet Name:Cadiamine
Synonyms:AC1L9DPE; C10756 [PubChem Synonyms]
Exact Mass:
282.1943 (neutral)    Calculate m/z:
Formula:C15H26N2O3
InChIKey:XFWSJSOEWSRENH-UHFFFAOYSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Lupin alkaloids [C0002719]
ClassyFire subclass:Lupinine-type alkaloids [C0002721]
ClassyFire direct parent:Lupinine-type alkaloids [C0002721]
SMILES:OC1CC2C(CC(CN2CC1)C1CCCC(=O)N1)CO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:442944
CHEBI ID:3289
KEGG ID:C10756
EPA CompTox DB:DTXCID10964442
Plant Metabolite Hub(Pmhub):MS000021894

Calculated physicochemical properties (?):

Heavy Atoms: 20  
Rings: 3  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 276.71 Å3 molecule-1  
Toplogical Polar Sufrace Area: 72.80 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 1.82  
Molar Refractivity: 78.07  
Fraction sp3 Carbons: 0.93  
sp3 Carbons: 14  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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