Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53275
Common Name:	Mangiferin
Systematic Name:	2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one
RefMet Name:	Mangiferin
Synonyms:	(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol; Alpizarin; Aphloiol; Chinomin; Chinonin; Hedysarid; Mangiferin [PubChem Synonyms]
Exact Mass:	422.0849 (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:	C19H18O11
InChIKey:	AEDDIBAIWPIIBD-ZJKJAXBQSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Xanthones
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1c2c(cc(c1O)O)oc1cc(c(c(c1c2=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281647
CHEBI ID:	6682
HMDB ID:	HMDB0302730
KEGG ID:	C10077
NP-MRD ID(NMR):	NP0030184
Plant Metabolite Hub(Pmhub):	MS000013153
PhytoHub ID:	PHUB001421

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	2
van der Waals Molecular volume:	333.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	203.35 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	11
logP:	1.61
Molar Refractivity:	102.02
Fraction sp3 Carbons:	0.32
sp3 Carbons:	6

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