Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53526
Common Name:	alpha-ergocryptine
Systematic Name:	12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
Synonyms:	12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione; 12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione; alpha-Ergocryptine [PubChem Synonyms]
Exact Mass:	575.3108 (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:	C32H41N5O5
InChIKey:	YDOTUXAWKBPQJW-NSLWYYNWSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Ergoline and derivatives [C0002679]
ClassyFire subclass:	Lysergic acids and derivatives [C0002680]
ClassyFire direct parent:	Ergopeptines [C0002030]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](C(C)C)(NC(=O)[C@@H]1C=C3c4cccc5c4c(C[C@H]3N(C)C1)c[nH]5)O2)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	134551
CHEBI ID:	10276
Natural Products Atlas ID:	NP004443
NP-MRD ID(NMR):	NP0004258

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