Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69587
Common Name:	Convoline
Systematic Name:	(8-hydroxy-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate
RefMet Name:	Convoline
Synonyms:	C10855; AC1L9DU5 [PubChem Synonyms]
Exact Mass:	307.1420 (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:	C16H21NO5
InChIKey:	QKXIPWXFQDIWOM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	P-methoxybenzoic acids and derivatives [C0002346]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)N2O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443002
KEGG ID:	C10855
EPA CompTox DB:	DTXCID10964462
Plant Metabolite Hub(Pmhub):	MS000021973

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