Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52940
Common Name:	Agroclavine
Systematic Name:	6,8-dimethyl-8,9-didehydroergoline
RefMet Name:	Agroclavine
Synonyms:	(-)-agroclavine; (5R,10R)-agroclavine; (6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline; 8,9-didehydro-6,8-dimethylergoline; Agroclavine [PubChem Synonyms]
Exact Mass:	238.1470 (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:	C16H18N2
InChIKey:	XJOOMMHNYOJWCZ-UKRRQHHQSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Ergoline and derivatives
ClassyFire subclass:	Clavines and derivatives
ClassyFire direct parent:	Clavines and derivatives
SMILES:	CC1=C[C@@H]2c3cccc4c3c(C[C@H]2N(C)C1)c[nH]4
Studies:	Available studies (via RefMet name)

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PubChem CID:	73484
CHEBI ID:	2519

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.