Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39099
Common Name:	(S)-3-Hydroxy-N-methylcoclaurine
Systematic Name:	4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol
RefMet Name:	(S)-3-Hydroxy-N-methylcoclaurine
Synonyms:	[PubChem Synonyms]
Exact Mass:	315.1471 (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:	C18H21NO4
InChIKey:	DAUPWJBRVZCBQB-AWEZNQCLSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Isoquinolines and derivatives
ClassyFire subclass:	Benzylisoquinolines
ClassyFire direct parent:	Benzylisoquinolines
SMILES:	CN1CCc2cc(c(cc2[C@@H]1Cc1ccc(c(c1)O)O)O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440591
CHEBI ID:	17079
HMDB ID:	HMDB0006921
KEGG ID:	C05202
Chemspider ID:	389490
Plant Metabolite Hub(Pmhub):	MS000018609

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.