Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69167
Common Name:	Amurensine
Systematic Name:	(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
RefMet Name:	Amurensine
Synonyms:	C09333 [PubChem Synonyms]
Exact Mass:	325.1314 (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:	C19H19NO4
InChIKey:	BXWVSGUITWLTOD-LOACHALJSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Dibenzocycloheptenes [C0000019]
ClassyFire subclass:	Dibenzocycloheptenes [C0000019]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CC2c3cc(c(cc3C[C@H]1c1cc3c(cc21)OCO3)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701332
CHEBI ID:	2688
KEGG ID:	C09333
EPA CompTox DB:	DTXCID40964253
Plant Metabolite Hub(Pmhub):	MS000020627

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	6
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	280.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	55.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	3.09
Molar Refractivity:	88.63
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