Metabolomics Structure Database

 
MW REGNO: 50132
Common Name:Butyryl-CoA
Systematic Name:3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
RefMet Name:Butyryl-CoA
Synonyms:4:0-CoA; Butyryl-CoA; Butyryl-coa; Butyryl-coenzyme A; C4:0-CoA; Coenzyme A, S-butanoate; S-Butyryl-coenzym-A; S-butanoyl-CoA; S-butanoyl-coenzyme A; S-butyryl-CoA; S-butyryl-coenzyme A; butanoyl-CoA; butanoyl-coenzyme A [PubChem Synonyms]
Exact Mass:
837.1571 (neutral)    Calculate m/z:
Formula:C25H42N7O17P3S
InChIKey:CRFNGMNYKDXRTN-CITAKDKDSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
Massbank MS spectra:View MS spectra
SMILES:CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:122283
LIPID MAPS ID:LMFA07050292
CHEBI ID:15517
HMDB ID:HMDB0304279
KEGG ID:C00136
Plant Metabolite Hub(Pmhub):MS000000335

Calculated physicochemical properties (?):

Heavy Atoms: 53  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 22  
van der Waals Molecular volume: 668.13 Å3 molecule-1  
Toplogical Polar Sufrace Area: 365.70 Å2 molecule-1  
Hydrogen Bond Donors: 9  
Hydrogen Bond Acceptors: 21  
logP: 2.72  
Molar Refractivity: 185.95  
Fraction sp3 Carbons: 0.68  
sp3 Carbons: 17  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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