Metabolomics Structure Database

 
MW REGNO: 40895
Common Name:Retinyl beta-glucuronide
Systematic Name:(2S,3S,4S,5R,6R)-6-{[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
RefMet Name:Retinyl beta-glucuronide
Synonyms: [PubChem Synonyms]
Exact Mass:
462.2618 (neutral)    Calculate m/z:
Formula:C26H38O7
InChIKey:IYHVRAMISWFIRU-GMBUFXMQSA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Isoprenoids
LIPID MAPS subclass:Retinoids
SMILES:C/C(=C/C=C/C(=CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/C)/C=C/C1=C(C)CCCC1(C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6440956
CHEBI ID:88739
HMDB ID:HMDB0010340
KEGG ID:C03033
Chemspider ID:4945190

Calculated physicochemical properties (?):

Heavy Atoms: 33  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 8  
van der Waals Molecular volume: 479.33 Å3 molecule-1  
Toplogical Polar Sufrace Area: 118.52 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 7  
logP: 5.14  
Molar Refractivity: 129.45  
Fraction sp3 Carbons: 0.58  
sp3 Carbons: 15  

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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