Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54407
Common Name:	Desmethyldescarbamoylnovobiocin
Systematic Name:	N-{7-[(6-deoxy-5-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
Synonyms:	Desmethyldescarbamoylnovobiocin; demethyldecarbamoylnovobiocin [PubChem Synonyms]
Exact Mass:	555.2104 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C29H33NO10
InChIKey:	ZCIRPBAEIIAERP-ZJTSJXPUSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Coumarin glycosides [C0001743]
ClassyFire direct parent:	Coumarin glycosides [C0001743]
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)O)O)O)O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54691349
CHEBI ID:	31469

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