Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68178
Common Name:	9-Methyl-7-bromoeudistomin D
Systematic Name:	5,7-dibromo-9-methyl-pyrido[3,4-b]indol-6-ol
RefMet Name:	9-Methyl-7-bromoeudistomin D
Synonyms:	MBED; AC1L2WIW; SureCN7083487; C13748 [PubChem Synonyms]
Exact Mass:	355.8983 (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:	C12H8Br2N2O
InChIKey:	BFWFPORISPXHAR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Pyridoindoles
ClassyFire direct parent:	Beta carbolines
SMILES:	Cn1c2cc(c(c(c2c2ccncc12)Br)O)Br
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	129958
CHEBI ID:	34514
KEGG ID:	C13748
EPA CompTox DB:	DTXCID8076481
Marine Natural Products DB:	CMNPD4048
Plant Metabolite Hub(Pmhub):	MS000023344

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.