Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43761
Common Name:	p-Anisidine
Systematic Name:	4-methoxyaniline
RefMet Name:	p-Anisidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	123.0684 (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:	C7H9NO
InChIKey:	BHAAPTBBJKJZER-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenol ethers
ClassyFire subclass:	Aminophenyl ethers
ClassyFire direct parent:	Aminophenyl ethers
Massbank MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7732
CHEBI ID:	82388
HMDB ID:	HMDB0029300
KEGG ID:	C19326
Chemspider ID:	13869414
EPA CompTox DB:	DTXCID104532
Plant Metabolite Hub(Pmhub):	MS000027087

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.