Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42482
Common Name:	Urolithin A
Systematic Name:	3,8-dihydroxy-6H-benzo[c]chromen-6-one
RefMet Name:	Urolithin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	228.0423 (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:	C13H8O4
InChIKey:	RIUPLDUFZCXCHM-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Tannins
LIPID MAPS subclass:	Tannins
SMILES:	c1cc2c3ccc(cc3oc(=O)c2cc1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5488186
CHEBI ID:	168442
HMDB ID:	HMDB0013695
Chemspider ID:	4589709
EPA CompTox DB:	DTXCID3073185
Plant Metabolite Hub(Pmhub):	MS000052281
PhytoHub ID:	PHUB001391

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	0
van der Waals Molecular volume:	180.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	70.67 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	3.26
Molar Refractivity:	63.43
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