Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67847
Common Name:	Anhalamine
Systematic Name:	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol
RefMet Name:	Anhalamine
Synonyms:	N-Demethylanhalidine; 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol; SureCN675760; AC1L2C1E [PubChem Synonyms]
Exact Mass:	209.1052 (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:	C11H15NO3
InChIKey:	DVQVXTPSJBCBJI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrahydroisoquinolines
ClassyFire subclass:	Tetrahydroisoquinolines
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1cc2CCNCc2c(c1OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	69510
CHEBI ID:	31543
KEGG ID:	C12231
EPA CompTox DB:	DTXCID10137018
Plant Metabolite Hub(Pmhub):	MS000022945

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.