Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50024
Common Name:	Streptonigrin
Systematic Name:	5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid
RefMet Name:	Streptonigrin
Synonyms:	5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinic acid; Streptonigran; Streptonigrin [PubChem Synonyms]
Exact Mass:	506.1438 (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:	C25H22N4O8
InChIKey:	PVYJZLYGTZKPJE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Bipyridines and oligopyridines
ClassyFire direct parent:	Bipyridines and oligopyridines
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c(c2ccc(c(c2O)OC)OC)c(c(c2ccc3c(C(=O)C(=C(C3=O)OC)N)n2)nc1C(=O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5298
CHEBI ID:	9287
HMDB ID:	HMDB0258512
KEGG ID:	C02081
Natural Products Atlas ID:	NP002378
NP-MRD ID(NMR):	NP0023989
Plant Metabolite Hub(Pmhub):	MS000017452

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.