Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42911
Common Name:	Mazindol
Systematic Name:	5-(4-chlorophenyl)-2H,3H,5H-imidazo[2,1-a]isoindol-5-ol
RefMet Name:	Mazindol
Synonyms:	[PubChem Synonyms]
Exact Mass:	284.0716 (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:	C16H13ClN2O
InChIKey:	ZPXSCAKFGYXMGA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Isoindoles and derivatives
ClassyFire subclass:	Isoindoles
ClassyFire direct parent:	Isoindoles
SMILES:	c1ccc2c(c1)C1=NCCN1C2(c1ccc(cc1)Cl)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4020
CHEBI ID:	6702
HMDB ID:	HMDB0014718
Chemspider ID:	3880
EPA CompTox DB:	DTXCID403237
Plant Metabolite Hub(Pmhub):	MS000004628

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.