Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62810
Common Name:	6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproic acid
Systematic Name:	6-{[(3-bromo-4-hydroxy-5-nitrophenyl)acetyl]amino}hexanoic acid
Synonyms:	6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]hexanoic acid [PubChem Synonyms]
Exact Mass:	388.0270 (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:	C14H17BrN2O6
InChIKey:	RSADQOMOZNOEQE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	Nitrophenols
ClassyFire direct parent:	Nitrophenols
SMILES:	C(CCC(=O)O)CCNC(=O)Cc1cc(c(c(c1)[N+](=O)[O-])O)Br
Studies:	-

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PubChem CID:	56927825
CHEBI ID:	63483

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.