Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69267
Common Name:	Rugosinone
Systematic Name:	[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxy-phenyl)methanone
RefMet Name:	Rugosinone
Synonyms:	AC1L9CNH; C09634; CTK9A3053 [PubChem Synonyms]
Exact Mass:	353.0899 (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:	C19H15NO6
InChIKey:	MMPVUYPJIFYAEK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Isoquinolines and derivatives
ClassyFire subclass:	Benzylisoquinolines
ClassyFire direct parent:	Benzylisoquinolines
SMILES:	COc1ccc(C(=O)c2c3cc4c(cc3ccn2)OCO4)c(c1OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442350
CHEBI ID:	8912
KEGG ID:	C09634
Plant Metabolite Hub(Pmhub):	MS000020891

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.