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
ClassyFire class:	Amaryllidaceae alkaloids
ClassyFire subclass:	Tazettine-type amaryllidaceae alkaloids
Massbank 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
CHEBI ID:	32185
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.