Terminology Service for NFDI4Health
gamma-butyrobetainyl-CoA(3-)
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http://purl.obolibrary.org/obo/CHEBI_61513
A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA.
Term info
Label
gamma-butyrobetainyl-CoA(3-)
Subsets
3_STAR
charge
-3
formula
C28H46N8O17P3S
has obo namespace
chebi_ontology
has related synonym
gamma-butyrobetainyl-CoA, gamma-butyrobetainyl-CoA trianion, gamma-butyrobetaine-CoA
id
CHEBI:61513
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-3/t17-,21-,22-,23+,27-/m1/s1
inchikey
QAMRRBGWSPTAEJ-SVHODSNWSA-K
mass
891.69500
monoisotopicmass
891.19309
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
Term relations
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