Metabolomics Structure Database

 
MW REGNO: 51645
Common Name:(S)-3-hydroxyisobutyryl-CoA
Systematic Name:3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:3-Hydroxyisobutyryl-CoA
Synonyms:(S)-3-hydroxy-2-methylpropanoyl-coenzyme A; (S)-3-hydroxy-2-methylpropionyl-coenzyme A; (S)-3-hydroxyisobutanoyl-CoA; (S)-3-hydroxyisobutanoyl-coenzyme A; (S)-3-hydroxyisobutyryl-coenzyme A [PubChem Synonyms]
Exact Mass:
853.1520 (neutral)    Calculate m/z:
Formula:C25H42N7O18P3S
InChIKey:WWEOGFZEFHPUAM-UQCJFRAESA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
SMILES:C[C@@H](CO)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:11966163
LIPID MAPS ID:LMFA07050157
CHEBI ID:28259
HMDB ID:HMDB0001052
KEGG ID:C06000
MetaCyc ID:CPD-12173
Plant Metabolite Hub(Pmhub):MS000018178

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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