Terminology Service for NFDI4Health
gamma-butyrobetainyl-CoA
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http://purl.obolibrary.org/obo/CHEBI_61517
An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-trimethylammoniobutanoic acid.
Term info
Label
gamma-butyrobetainyl-CoA
Subsets
3_STAR
charge
+1
formula
C28H50N8O17P3S
has obo namespace
chebi_ontology
has related synonym
4-trimethylammoniobutanoyl-CoA, gamma-butyrobetainyl-coenzyme A, 4-trimethylammoniobutanoyl-coenzyme A
id
CHEBI:61517
inchi
InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/m1/s1
inchikey
QAMRRBGWSPTAEJ-SVHODSNWSA-O
mass
895.72600
monoisotopicmass
895.22220
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)CCC[N+](C)(C)C