Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35242
Common Name:	Hellebrigenin
Systematic Name:	3beta,5,14-trihydroxy-19-oxo-5beta-bufa-20,22-dienolide
RefMet Name:	Hellebrigenin
Synonyms:	Bufotalidin; Gellebrigenin [PubChem Synonyms]
Exact Mass:	416.2199 (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:	C24H32O6
InChIKey:	TVKPTWJPKVSGJB-XHCIOXAKSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Bufanolides and derivatives [ST0113]
SMILES:	C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(C[C@H](CC[C@]34C=O)O)O)[C@]2(CC[C@@H]1c1ccc(=O)oc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16070014
LIPID MAPS ID:	LMST01130004
CHEBI ID:	38344
Plant Metabolite Hub(Pmhub):	MS000025520

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