Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67956
Common Name:	Asperuloside
Systematic Name:	5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
RefMet Name:	Asperuloside
Synonyms:	MLS002472968; AC1L376M; AC1Q608R [PubChem Synonyms]
Exact Mass:	414.1162 (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:	C18H22O11
InChIKey:	IBIPGYWNOBGEMH-DILZHRMZSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	O-glycosyl compounds [C0002207]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)OCC1=C[C@H]2[C@@H]3C(=CO[C@H]([C@H]13)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	84298
HMDB ID:	HMDB0248667
KEGG ID:	C09769
EPA CompTox DB:	DTXCID10819569
Plant Metabolite Hub(Pmhub):	MS000010836

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