Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42649
Common Name:	Cabergoline
Systematic Name:	1-[3-(dimethylamino)propyl]-3-ethyl-1-{[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]carbonyl}urea
RefMet Name:	Cabergoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	451.2947 (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:	C26H37N5O2
InChIKey:	KORNTPPJEAJQIU-KJXAQDMKSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Ergoline and derivatives
ClassyFire subclass:	Lysergic acids and derivatives
ClassyFire direct parent:	Lysergic acids and derivatives
SMILES:	C=CCN1C[C@@H](C[C@@H]2c3cccc4c3c(C[C@@H]12)c[nH]4)C(=O)N(CCCN(C)C)C(=O)NCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54746
CHEBI ID:	3286
HMDB ID:	HMDB0014393
KEGG ID:	C08187
Chemspider ID:	49452
EPA CompTox DB:	DTXCID70209200
Plant Metabolite Hub(Pmhub):	MS000019760

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.