Metabolomics Structure Database

 
MW REGNO: 30518
Common Name:Fumonisin B2
Systematic Name:(2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
RefMet Name:Fumonisin B2
Synonyms: [PubChem Synonyms]
Exact Mass:
705.3936 (neutral)    Calculate m/z:
Formula:C34H59NO14
InChIKey:UXDPXZQHTDAXOZ-STOIETHLSA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Sphingoid bases [SP01]
LIPID MAPS subclass:Sphingoid base analogs [SP0108]
Massbank MS spectra:View MS spectra
SMILES:CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:2733489
LIPID MAPS ID:LMSP01080023
CHEBI ID:38225
HMDB ID:HMDB0034703
KEGG ID:C19242
Natural Products Atlas ID:NP006013
EPA CompTox DB:DTXCID901285105
Plant Metabolite Hub(Pmhub):MS000001335

Calculated physicochemical properties (?):

Heavy Atoms: 49  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 31  
van der Waals Molecular volume: 714.98 Å3 molecule-1  
Toplogical Polar Sufrace Area: 268.28 Å2 molecule-1  
Hydrogen Bond Donors: 7  
Hydrogen Bond Acceptors: 14  
logP: 5.03  
Molar Refractivity: 178.76  
Fraction sp3 Carbons: 0.82  
sp3 Carbons: 28  

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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