CHEBI:57362 - β-alanyl-CoA(3−)

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ChEBI Name β-alanyl-CoA(3−)
ChEBI ID CHEBI:57362
ChEBI ASCII Name beta-alanyl-CoA(3-)
Definition An acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of β-alanyl-CoA.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C24H38N8O17P3S
Net Charge -3
Average Mass 835.58800
Monoisotopic Mass 835.13049
InChI InChI=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
InChIKey RUWSXZUPLIXLGD-IEXPHMLFSA-K
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]
ChEBI Ontology
Outgoing 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 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 Sources
3-aminopropionyl-CoA(3−) ChEBI
β-Ala-CoA(3−) ChEBI
β-alanyl-CoA UniProt
β-alanyl-CoA trianion ChEBI
β-alanyl-coenzyme A(3−) ChEBI
S-β-Ala-CoA(3−) ChEBI
S-β-alanyl-CoA(3−) ChEBI
Last Modified
13 November 2017