Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43007
Common Name:	Ergotamine
Systematic Name:	(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	581.2638 (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:	C33H35N5O5
InChIKey:	XCGSFFUVFURLIX-VFGNJEKYSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Ergoline and derivatives
ClassyFire subclass:	Lysergic acids and derivatives
ClassyFire direct parent:	Ergotamines, dihydroergotamines, and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	C[C@@]1(C(=O)N2[C@@H](Cc3ccccc3)C(=O)N3CCC[C@H]3[C@]2(O)O1)NC(=O)[C@@H]1C=C2c3cccc4c3c(C[C@H]2N(C)C1)c[nH]4
Studies:	-

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PubChem CID:	8223
CHEBI ID:	64318
HMDB ID:	HMDB0014834
KEGG ID:	C07544
Chemspider ID:	7930
EPA CompTox DB:	DTXCID60196751
Plant Metabolite Hub(Pmhub):	MS000013628

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.