Metabolomics Structure Database

 
MW REGNO: 36912
Common Name:Etiocholan-3alpha-ol-17-one 3-glucuronide
Systematic Name:3alpha-hydroxy-5beta-androstan-17-one 3-D-glucuronide
Synonyms: [PubChem Synonyms]
Exact Mass:
466.2567 (neutral)    Calculate m/z:
Formula:C25H38O8
InChIKey:VFUIRAVTUVCQTF-SDHZCXLISA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Glucuronides [ST0501]
SMILES:C[C@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:443078
LIPID MAPS ID:LMST05010014
CHEBI ID:37451
HMDB ID:HMDB0004484
KEGG ID:C11136
Chemspider ID:391377
METLIN ID:7064

Calculated physicochemical properties (?):

Heavy Atoms: 33  
Rings: 5  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 444.30 Å3 molecule-1  
Toplogical Polar Sufrace Area: 135.59 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 8  
logP: 3.59  
Molar Refractivity: 119.00  
Fraction sp3 Carbons: 0.92  
sp3 Carbons: 23  

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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