Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67831
Common Name:	Maculine
Systematic Name:	2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one
RefMet Name:	Maculine
Synonyms:	Maculin; CCRIS 3577; 9-Methoxy[1,3]dioxolo[4,5-g]furo[2,3-b]quinoline; 1,3-Dioxolo(4,5-g)furo(2,3-b)quinoline, 9-methoxy- [PubChem Synonyms]
Exact Mass:	243.0532 (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:	C13H9NO4
InChIKey:	VPNYHHBCMOYPCJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Furanoquinolines
ClassyFire direct parent:	Furanoquinolines
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1c2ccoc2nc2cc3c(cc12)OCO3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68232
CHEBI ID:	6629
KEGG ID:	C10714
NP-MRD ID(NMR):	NP0031537
Plant Metabolite Hub(Pmhub):	MS000021860

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.