Metabolomics Structure Database

 
MW REGNO: 43290
Common Name:Novobiocin
Systematic Name:(3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzene]amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate
RefMet Name:Novobiocin
Synonyms: [PubChem Synonyms]
Exact Mass:
612.2319 (neutral)    Calculate m/z:
Formula:C31H36N2O11
InChIKey:YJQPYGGHQPGBLI-KGSXXDOSSA-N
LIPID MAPS Category:Polyketides
LIPID MAPS mainclass:Flavonoids
LIPID MAPS subclass:Coumarins
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(=CCc1cc(ccc1O)C(=O)Nc1c(c2ccc(c(C)c2oc1=O)O[C@H]1[C@@H]([C@@H]([C@H](C(C)(C)O1)OC)OC(=O)N)O)O)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:54675769
CHEBI ID:28368
HMDB ID:HMDB0015185
KEGG ID:C05080
Chemspider ID:10226117
NP-MRD ID(NMR):NP0023821
EPA CompTox DB:DTXCID20196717
Plant Metabolite Hub(Pmhub):MS000001211

Calculated physicochemical properties (?):

Heavy Atoms: 44  
Rings: 4  
Aromatic Rings: 3  
Rotatable Bonds: 9  
van der Waals Molecular volume: 552.37 Å3 molecule-1  
Toplogical Polar Sufrace Area: 202.08 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 11  
logP: 5.96  
Molar Refractivity: 161.59  
Fraction sp3 Carbons: 0.39  
sp3 Carbons: 12  

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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