Metabolomics Structure Database

 
MW REGNO: 42243
Common Name:5-Hydroxytryptophol glucuronide
Systematic Name:(2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:5-Hydroxytryptophol glucuronide
Synonyms: [PubChem Synonyms]
Exact Mass:
339.1318 (neutral)    Calculate m/z:
Formula:C16H21NO7
InChIKey:MYNVMBICAGQOMG-LJIZCISZSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Phenolic glycosides [C0004165]
SMILES:c1cc2c(cc1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c(CCO)c[nH]2
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:53481648
CHEBI ID:166506
HMDB ID:HMDB0013200
MetaCyc ID:CPD-11673

Calculated physicochemical properties (?):

Heavy Atoms: 24  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 5  
van der Waals Molecular volume: 288.45 Å3 molecule-1  
Toplogical Polar Sufrace Area: 137.47 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 7  
logP: 0.73  
Molar Refractivity: 86.96  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 8  

Human Pathway links:

REACTOME pathways containing this metabolite

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

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