Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67631
Common Name:	Pyrrolnitrin
Systematic Name:	3-chloro-4-(3-chloro-2-nitro-phenyl)-1H-pyrrole
Synonyms:	Pyroace; Pyrrolnitrine; 3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole; Pirrolnitrina; Pyrrolnitrinum [PubChem Synonyms]
Exact Mass:	255.9806 (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:	C10H6Cl2N2O2
InChIKey:	QJBZDBLBQWFTPZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyrroles
ClassyFire subclass:	Substituted pyrroles
ClassyFire direct parent:	Phenylpyrroles
SMILES:	c1cc(c2c[nH]cc2Cl)c(c(c1)Cl)[N+](=O)[O-]
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13916
KEGG ID:	C12491
MetaCyc ID:	CPD-12776
Natural Products Atlas ID:	NP018752
EPA CompTox DB:	DTXCID7026867
Plant Metabolite Hub(Pmhub):	MS000023124

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.