Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63633
Common Name:	Didehydroagroclavine
Systematic Name:	6,8-dimethyl-6,7,8,9-tetradehydroergolin-6-ium
Synonyms:	(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,5,9,12,14-hexaen-6-ium; 6,7-didehydroagroclavine; didehydroagroclavine [PubChem Synonyms]
Exact Mass:	237.1392 (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:	C16H17N2
InChIKey:	CATKRDCRCIXECQ-UKRRQHHQSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Ergoline and derivatives [C0002679]
ClassyFire subclass:	Clavines and derivatives [C0002747]
ClassyFire direct parent:	Clavines and derivatives [C0002747]
SMILES:	CC1=C[C@@H]2c3cccc4c3c(C[C@H]2[N+](=C1)C)c[nH]4
Studies:	Available studies(via PubChem CID)

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PubChem CID:	57339211
CHEBI ID:	65036

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