Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53158
Common Name:	Ergosine
Systematic Name:	(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman
RefMet Name:	Ergosine
Synonyms:	(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione; (5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman; Ergosine [PubChem Synonyms]
Exact Mass:	547.2795 (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:	C30H37N5O5
InChIKey:	NESVMZOPWPCFAU-ZPRCMDFASA-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]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](C)(NC(=O)[C@@H]1C=C3c4cccc5c4c(C[C@H]3N(C)C1)c[nH]5)O2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	105137
CHEBI ID:	4823
HMDB ID:	HMDB0251913
EPA CompTox DB:	DTXCID50876535

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