Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43523
Common Name:	Rasagiline
Systematic Name:	(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
RefMet Name:	Rasagiline
Synonyms:	[PubChem Synonyms]
Exact Mass:	171.1048 (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:	C12H13N
InChIKey:	RUOKEQAAGRXIBM-GFCCVEGCSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Indanes
ClassyFire subclass:	Indanes
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	C#CCN[C@@H]1CCc2ccccc12
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3052776
CHEBI ID:	63620
HMDB ID:	HMDB0015454
Chemspider ID:	2314553
EPA CompTox DB:	DTXCID10197238

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.