Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43603
Common Name:	Phenindamine
Systematic Name:	2-methyl-9-phenyl-1H,2H,3H,4H,9H-indeno[2,1-c]pyridine
RefMet Name:	Phenindamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	261.1517 (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:	C19H19N
InChIKey:	ISFHAYSTHMVOJR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Indenes and isoindenes
ClassyFire subclass:	Indenes and isoindenes
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc21
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	11291
CHEBI ID:	130096
HMDB ID:	HMDB0015556
KEGG ID:	C07790
Chemspider ID:	10817
EPA CompTox DB:	DTXCID403452
Plant Metabolite Hub(Pmhub):	MS000019669

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.