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CHEBI:57362 - β-alanyl-CoA(3−)

ChEBI IDCHEBI:57362
ChEBI Nameβ-alanyl-CoA(3−)
Stars
ASCII Namebeta-alanyl-CoA(3-)
DefinitionAn acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of β-alanyl-CoA.
Last Modified13 November 2017
DownloadsMolfile
FormulaC24H38N8O17P3S
Net Charge-3
Average Mass835.596
Monoisotopic Mass835.13049
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]
InChIInChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-3/t13-,17-,18-,19+,23-/m1/s1
InChIKeyRUWSXZUPLIXLGD-IEXPHMLFSA-K
ChEBI Ontology
Outgoing Relation(s)
β-alanyl-CoA(3−) (CHEBI:57362) is a acyl-CoA oxoanion (CHEBI:58946)
β-alanyl-CoA(3−) (CHEBI:57362) is conjugate base of β-alanyl-CoA (CHEBI:15507)
Incoming Relation(s)
β-alanyl-CoA (CHEBI:15507) is conjugate acid of β-alanyl-CoA(3−) (CHEBI:57362)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-azaniumylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
β-Ala-CoA(3−)ChEBI
β-alanyl-CoA trianionChEBI
β-alanyl-coenzyme A(3−)ChEBI
S-β-Ala-CoA(3−)ChEBI
3-aminopropionyl-CoA(3−)ChEBI
S-β-alanyl-CoA(3−)ChEBI
UniProt Name  Source
β-alanyl-CoAUniProt