Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51846
Common Name:	Atherospermidine
Systematic Name:	4-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one
RefMet Name:	Atherospermidine
Synonyms:	4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-noraporphin-7-one; 4-methoxy-8H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one [PubChem Synonyms]
Exact Mass:	305.0688 (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:	C18H11NO4
InChIKey:	MDFFNDBAEOHIDY-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Aporphines
ClassyFire subclass:	Aporphines
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1c2ccnc3c2c(c2ccccc2C3=O)c2c1OCO2
Studies:	Available studies (via RefMet name)

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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.