Metabolomics Structure Database

 
MW REGNO: 50294
Common Name:2-oxopropyl-CoM
Systematic Name:2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid
RefMet Name:2-Oxopropyl-CoM
Synonyms:2-ketopropyl-CoM [PubChem Synonyms]
Exact Mass:
198.0020 (neutral)    Calculate m/z:
Formula:C5H10O4S2
InChIKey:CRNXHFXAXBWIRH-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Organic sulfonic acids and derivatives [C0004434]
ClassyFire subclass:Organosulfonic acids and derivatives [C0000270]
ClassyFire direct parent:Organosulfonic acids [C0001179]
SMILES:CC(=O)CSCCS(=O)(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:443231
CHEBI ID:15881
Plant Metabolite Hub(Pmhub):MS000022365

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 164.60 Å3 molecule-1  
Toplogical Polar Sufrace Area: 71.44 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 4  
logP: 2.30  
Molar Refractivity: 45.80  
Fraction sp3 Carbons: 0.80  
sp3 Carbons: 4  

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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