Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42799
Common Name:	Teniposide
Systematic Name:	(10R,11R,15R,16S)-16-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-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:	Teniposide
Synonyms:	[PubChem Synonyms]
Exact Mass:	656.1564 (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:	C32H32O13S
InChIKey:	NRUKOCRGYNPUPR-PSZSYXFXSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Lignan lactones [C0001510]
ClassyFire subclass:	Podophyllotoxins [C0000047]
ClassyFire direct parent:	Podophyllotoxins [C0000047]
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc(cc(c1O)OC)[C@@H]1c2cc3c(cc2[C@H]([C@H]2COC(=O)[C@H]12)O[C@H]1[C@@H]([C@H]([C@H]2[C@@H](COC(c4cccs4)O2)O1)O)O)OCO3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	34698
HMDB ID:	HMDB0014587
KEGG ID:	C11153
Chemspider ID:	31930
EPA CompTox DB:	DTXCID70209341
Plant Metabolite Hub(Pmhub):	MS000022145

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