Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43068
Common Name:	Etoposide
Systematic Name:	(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one
RefMet Name:	Etoposide
Synonyms:	[PubChem Synonyms]
Exact Mass:	588.1843 (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:	C29H32O13
InChIKey:	VJJPUSNTGOMMGY-MRVIYFEKSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds
ClassyFire class:	Lignan lactones
ClassyFire subclass:	Podophyllotoxins
ClassyFire direct parent:	Podophyllotoxins
Massbank MS spectra:	View MS spectra
SMILES:	C[C@@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2c3cc4c(cc3[C@@H](c3cc(c(c(c3)OC)O)OC)[C@@H]3[C@@H]2COC3=O)OCO4)O)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36462
CHEBI ID:	4911
HMDB ID:	HMDB0014911
KEGG ID:	C01576
Chemspider ID:	33510
EPA CompTox DB:	DTXCID40209252
Plant Metabolite Hub(Pmhub):	MS000002323

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.