RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200986
RefMet name	Pyrrolnitrin
Systematic name	3-chloro-4-(3-chloro-2-nitro-phenyl)-1H-pyrrole
Synonyms	PubChem Synonyms
Exact mass	255.980633 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H6Cl2N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67631 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	QJBZDBLBQWFTPZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c2c[nH]cc2Cl)c(c(c1)Cl)[N+](=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Substituted pyrroles
Sub Class	Substituted pyrroles
Distribution of Pyrrolnitrin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Pyrrolnitrin
External Links
Pubchem CID	13916
ChEBI ID	32079
KEGG ID	C12491
MetaCyc ID	CPD-12776
EPA CompTox	DTXCID7026867
NPAtlas DB	NP018752
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)