Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27486
Common Name:	5,7,4'-Trihydroxyflavanone 7-sulfate
Systematic Name:	5,7,4'-Trihydroxyflavanone 7-sulfate
RefMet Name:	5,7,4'-Trihydroxyflavanone 7-sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	352.0253 (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:	C15H12O8S
InChIKey:	LCXKYLMSILXZFG-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavanones [PK1214]
SMILES:	Oc1ccc(cc1)C1CC(=O)c2c(cc(cc2O)OS(O)(=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:	15460423
LIPID MAPS ID:	LMPK12140327
CHEBI ID:	166610
Plant Metabolite Hub(Pmhub):	MS000245498
PhytoHub ID:	PHUB002143

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