Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	142320
Common Name:	Mayteine
Systematic Name:	[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	867.2950 (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:	C43H49NO18
InChIKey:	PPRQMPUDIUVHQX-PDVUZMAKSA-N
ClassyFire superclass:	Alkaloids and derivatives
SMILES:	CC1C(C)C(=O)O[C@H]2[C@@H]([C@@H]([C@@]3(COC(=O)C)[C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@@]4(C)COC(=O)c2cccnc12)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3086511
CHEMBL ID:	CHEMBL526919
Plant Metabolite Hub(Pmhub):	MS000042423

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.