Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78616
Common Name:	Tazettine
Systematic Name:	(3S,4aS,6aR,13bS)-3-methoxy-5-methyl-4,4a,5,6-tetrahydro-8H-[1,3]dioxolo[4',5':6,7]isochromeno[3,4-c]indol-6a(3H)-ol
RefMet Name:	Tazettine
Synonyms:	[PubChem Synonyms]
Exact Mass:	331.1420 (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:	C18H21NO5
InChIKey:	YLWAQARRNQVEHD-IEGACIPQSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Amaryllidaceae alkaloids [C0001775]
ClassyFire subclass:	Tazettine-type amaryllidaceae alkaloids [C0004124]
MoNA MS spectra:	View MS spectra
SMILES:	CN1C[C@]2([C@@]3(C=C[C@H](C[C@H]13)OC)c1cc3c(cc1CO2)OCO3)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443682
KEGG ID:	C12179
EPA CompTox DB:	DTXCID90819345
Plant Metabolite Hub(Pmhub):	MS000004832

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