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 [C0000002]
ClassyFire class:	Isoquinolines and derivatives [C0002566]
ClassyFire subclass:	Benzylisoquinolines [C0000054]
ClassyFire direct parent:	Benzylisoquinolines [C0000054]
SMILES:	CN1CCc2cc(c(cc2[C@@H]1Cc1ccc(c(c1)O)O)O)OC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

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

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	291.40 Å3 molecule-1
Toplogical Polar Sufrace Area:	73.16 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	2.87
Molar Refractivity:	87.70
Fraction sp3 Carbons:	0.33
sp3 Carbons:	6

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