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beta-alanyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_15507

An acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A.

Term info

Label

beta-alanyl-CoA

Synonyms
  • 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
  • beta-Alanyl-CoA
  • beta-alanyl-CoA
database cross reference
Subsets

3_STAR

IUPAC NAME
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} [ IUPAC ]

charge

0

formula

C24H41N8O17P3S

has alternative id

CHEBI:22825, CHEBI:10346, CHEBI:12391

has obo namespace

chebi_ontology

has related synonym

3-aminopropionyl-CoA, beta-aminopropionyl-coenzyme A, S-beta-alanyl-coenzyme-A, S-beta-Ala-CoA, S-beta-alanyl-CoA, S-beta-Alanyl-coenzym-A, 3-aminopropionyl-coenzyme A, beta-alanyl-coenzyme A, beta-aminopropionyl-CoA

id

CHEBI:15507

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)/t13-,17-,18-,19+,23-/m1/s1

inchikey

RUWSXZUPLIXLGD-IEXPHMLFSA-N

mass

838.61334

monoisotopicmass

838.15232

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)CCN