Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43860
Common Name:	Gentisein
Systematic Name:	1,3,7-trihydroxy-9H-xanthen-9-one
RefMet Name:	Gentisein
Synonyms:	[PubChem Synonyms]
Exact Mass:	244.0372 (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:	C13H8O5
InChIKey:	JJUNZBRHHGLJQW-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Xanthones
SMILES:	Oc1cc2C(=O)c3c(cc(O)cc3O)Oc2cc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281635
CHEBI ID:	5323
HMDB ID:	HMDB0029463
KEGG ID:	C10065
Chemspider ID:	4444954
EPA CompTox DB:	DTXCID50123435
Plant Metabolite Hub(Pmhub):	MS000021356

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	0
van der Waals Molecular volume:	189.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	90.90 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	2.96
Molar Refractivity:	65.09
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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