Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51608
Common Name:	Harmaline
Systematic Name:	7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
RefMet Name:	Harmaline
Synonyms:	3,4-Dihydroharmine; 7-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline; Armalin; Dihydroharmine; Harmalol methyl ether; Harmidine; O-Methylharmalol; harmalin [PubChem Synonyms]
Exact Mass:	214.1106 (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:	C13H14N2O
InChIKey:	RERZNCLIYCABFS-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Harmala alkaloids
ClassyFire subclass:	Harmala alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC1=NCCc2c3ccc(cc3[nH]c12)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3564
CHEBI ID:	28172
HMDB ID:	HMDB0030310
KEGG ID:	C06536
EPA CompTox DB:	DTXCID6021038
Plant Metabolite Hub(Pmhub):	MS000009595

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.