Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69128
Common Name:	Fruticosonine
Systematic Name:	(2R,5R)-5-[1-[2-(1H-indol-3-yl)ethylamino]-1-methyl-ethyl]-2-methyl-cyclohexanone
RefMet Name:	Fruticosonine
Synonyms:	C09191; AC1L9C8K [PubChem Synonyms]
Exact Mass:	312.2202 (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:	C20H28N2O
InChIKey:	YKGQTGZOJCRHNO-GDBMZVCRSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Tryptamines and derivatives [C0000183]
ClassyFire direct parent:	Tryptamines and derivatives [C0000183]
SMILES:	C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCc1c[nH]c2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442091
CHEBI ID:	5178
KEGG ID:	C09191
EPA CompTox DB:	DTXCID20964236
Plant Metabolite Hub(Pmhub):	MS000020525

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