Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	125407
Common Name:	Dehydrocorydaline
Systematic Name:	2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
RefMet Name:	Dehydrocorydaline
Synonyms:	[PubChem Synonyms]
Exact Mass:	366.1705 (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:	C22H24NO4
InChIKey:	RFKQJTRWODZPHF-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Protoberberine alkaloids and derivatives [C0001909]
ClassyFire subclass:	Protoberberine alkaloids and derivatives [C0001909]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1c2ccc(c(c2c[n+]2CCc3cc(c(cc3c12)OC)OC)OC)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:	34781
CHEBI ID:	81342
CHEMBL ID:	CHEMBL1917176
Plant Metabolite Hub(Pmhub):	MS000010755

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	4
van der Waals Molecular volume:	333.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.8 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	4.33
Molar Refractivity:	106.36
Fraction sp3 Carbons:	0.32
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