Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	141558
Common Name:	Tuberostemonine
Systematic Name:	(1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	375.2410 (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:	C22H33NO4
InChIKey:	GYOGHROCTSEKDY-JJDZUBOLSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Stemona alkaloids
ClassyFire subclass:	Stemoamide-type alkaloids
ClassyFire direct parent:	Stichoneurine-type alkaloids
Massbank MS spectra:	View MS spectra
SMILES:	CC[C@@H]1[C@H]2CCCCN3[C@@H](C[C@H]([C@H]4[C@H](C)C(=O)O[C@@H]14)[C@@H]23)[C@@H]1C[C@H](C)C(=O)O1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	100781
CHEMBL ID:	CHEMBL517375

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.