Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73843
Common Name:	Glycitin
Systematic Name:	3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
RefMet Name:	Glycitin
Synonyms:	[PubChem Synonyms]
Exact Mass:	446.1210 (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:	C22H22O10
InChIKey:	OZBAVEKZGSOMOJ-UXICCRDHSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Isoflavonoids [C0002506]
ClassyFire subclass:	Isoflavonoid O-glycosides [C0000507]
ClassyFire direct parent:	Isoflavonoid O-glycosides [C0000507]
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc2c(cc1O[C@H]1C([C@@H]([C@@H](C(CO)O1)O)O)O)occ(c1ccc(cc1)O)c2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24211990
HMDB ID:	HMDB0002219
EPA CompTox DB:	DTXCID10220035
Plant Metabolite Hub(Pmhub):	MS000004121

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