Metabolomics Structure Database

 
MW REGNO: 37679
Common Name:Isobutyryl-CoA
Systematic Name:{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
RefMet Name:Isobutyryl-CoA
Synonyms: [PubChem Synonyms]
Exact Mass:
837.1571 (neutral)    Calculate m/z:
Formula:C25H42N7O17P3S
InChIKey:AEWHYWSPVRZHCT-NDZSKPAWSA-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:CC(C)C(=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:3036931
LIPID MAPS ID:LMFA07050331
CHEBI ID:15479
HMDB ID:HMDB0001243
KEGG ID:C00630
Chemspider ID:2300823
METLIN ID:6103
MetaCyc ID:ISOBUTYRYL-COA
Plant Metabolite Hub(Pmhub):MS000009926

Calculated physicochemical properties (?):

Heavy Atoms: 53  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 21  
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: 2.57  
Molar Refractivity: 185.88  
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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