Metabolomics Structure Database

 
MW REGNO: 69342
Common Name:Bakankoside
Systematic Name:(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,4a,5,6,7-hexahydropyrano[3,4-c]pyridin-8-one
RefMet Name:Bakankoside
Synonyms:AC1L9CYZ; C09914 [PubChem Synonyms]
Exact Mass:
357.1424 (neutral)    Calculate m/z:
Formula:C16H23NO8
InChIKey:CYRRHDGXDUVPMO-ZASXJUAOSA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Isoprenoids
LIPID MAPS subclass:C10 isoprenoids
SMILES:C=C[C@@H]1[C@@H]2CCNC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:442506
CHEBI ID:2983
KEGG ID:C09914
EPA CompTox DB:DTXCID20964337
Plant Metabolite Hub(Pmhub):MS000021131

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 3  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 321.68 Å3 molecule-1  
Toplogical Polar Sufrace Area: 141.85 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 8  
logP: 0.27  
Molar Refractivity: 86.66  
Fraction sp3 Carbons: 0.69  
sp3 Carbons: 11  

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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