Metabolomics Structure Database

 
MW REGNO: 51770
Common Name:(R)-3-hydroxyoctanoyl-CoA
Systematic Name:3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:3-Hydroxyoctanoyl-CoA
Synonyms:(R)-3-hydroxycapryloyl-coenzyme A; (R)-3-hydroxyoctanoyl-coenzyme A [PubChem Synonyms]
Exact Mass:
909.2146 (neutral)    Calculate m/z:
Formula:C29H50N7O18P3S
InChIKey:ATVGTMKWKDUCMS-JWBYWSJJSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
SMILES:CCCCC[C@H](CC(=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)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:11966193
LIPID MAPS ID:LMFA07050149
CHEBI ID:28573
HMDB ID:HMDB0003940
KEGG ID:C05266
Plant Metabolite Hub(Pmhub):MS000018630

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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