Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51366
Common Name:	9H-carbazole
Systematic Name:	9H-carbazole
Synonyms:	9-azafluorene; 9H-carbazole; carbazole; dibenzo[b,d]pyrrole; dibenzopyrrole; diphenylenimide; diphenylenimine [PubChem Synonyms]
Exact Mass:	167.0735 (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:	C12H9N
InChIKey:	UJOBWOGCFQCDNV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Carbazoles
ClassyFire direct parent:	Carbazoles
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)c1ccccc1[nH]2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6854
CHEBI ID:	27543
HMDB ID:	HMDB0249614
BMRB ID:	bmse000666
MetaCyc ID:	CPD-12475
NP-MRD ID(NMR):	NP0002840
EPA CompTox DB:	DTXCID40248
Plant Metabolite Hub(Pmhub):	MS000009546

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.