Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78613
Common Name:	Cyclopamine
Systematic Name:	(3beta23R)-17,23-Epoxyveratraman-3-ol
RefMet Name:	Cyclopamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	411.3137 (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:	C27H41NO2
InChIKey:	QASFUMOKHFSJGL-LAFRSMQTSA-N
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H]1C[C@@H]2[C@H]([C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC4=C3C)O)O2)NC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442972
HMDB ID:	HMDB0250664
KEGG ID:	C10798
EPA CompTox DB:	DTXCID70209861
Plant Metabolite Hub(Pmhub):	MS000021924

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