Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38373
Common Name:	(S)-Reticuline
Systematic Name:	(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
RefMet Name:	(S)-Reticuline
Synonyms:	[PubChem Synonyms]
Exact Mass:	329.1627 (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:	C19H23NO4
InChIKey:	BHLYRWXGMIUIHG-HNNXBMFYSA-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)OC)O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439653
CHEBI ID:	16718
HMDB ID:	HMDB0003601
KEGG ID:	C02105
Chemspider ID:	388724
METLIN ID:	6967
MetaCyc ID:	S-RETICULINE
Plant Metabolite Hub(Pmhub):	MS000011174

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	308.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	62.16 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.17
Molar Refractivity:	92.59
Fraction sp3 Carbons:	0.37
sp3 Carbons:	7

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