Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70016
Common Name:	Sennoside
Systematic Name:	9-[2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid
Synonyms:	Sennosides; Sennoside G; Pursennid (TN); Sennoside (JAN); Sennosides (USP) [PubChem Synonyms]
Exact Mass:	862.1956 (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:	C42H38O20
InChIKey:	IPQVTOJGNYVQEO-JLDSCGAUSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthracenecarboxylic acids and derivatives [C0001911]
ClassyFire direct parent:	Anthracenecarboxylic acids [C0002424]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc2C(c3cc(cc(c3C(=O)c2c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)C(=O)O)C1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	-

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PubChem CID:	656822
KEGG ID:	C13940

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