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beta-alanyl-CoA(3-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_57362

An acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA.

Term info

Label

beta-alanyl-CoA(3-)

Synonyms
  • 3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-azaniumylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Subsets

3_STAR

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} [ IUPAC ]

charge

-3

formula

C24H38N8O17P3S

has obo namespace

chebi_ontology

has related synonym

beta-Ala-CoA(3-), 3-aminopropionyl-CoA(3-), S-beta-Ala-CoA(3-), beta-alanyl-CoA, beta-alanyl-coenzyme A(3-), S-beta-alanyl-CoA(3-), beta-alanyl-CoA trianion

id

CHEBI:57362

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

mass

835.58800

monoisotopicmass

835.13049

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+]