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 [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Bipyridines and oligopyridines [C0000326]
ClassyFire direct parent:	Bipyridines and oligopyridines [C0000326]
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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All Database Links Calculated Properties Human Pathways

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