Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	101970
Common Name:	Roquefortine A
Systematic Name:	[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
RefMet Name:	Roquefortine A
Synonyms:	[PubChem Synonyms]
Exact Mass:	298.1681 (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:	C18H22N2O2
InChIKey:	GJSSYQDXZLZOLR-QMHBMSAFSA-N
ClassyFire superclass:	Alkaloids [C0000279]
ClassyFire class:	Ergoline
ClassyFire subclass:	Clavines
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@@H]1OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	101286186
Natural Products Atlas ID:	NPA017298
NP-MRD ID(NMR):	NP0021817
EPA CompTox DB:	DTXCID701285092

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