Terminology Service for NFDI4Health
anthraniloyl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_57331
An acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Term info
Label
anthraniloyl-CoA(4-)
Synonyms
- 3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)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-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
[
IUPAC
]
charge
-4
formula
C28H37N8O17P3S
has obo namespace
chebi_ontology
has related synonym
anthraniloyl-coenzyme A(4-), anthraniloyl-CoA, anthranilyl-CoA tetraanion, 2-aminobenzoyl-CoA(4-), anthranilyl-coenzyme A(4-), anthranilyl-CoA(4-)
id
CHEBI:57331
inchi
InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1
inchikey
XLURBJBQJZCJHJ-TYHXJLICSA-J
mass
882.62300
monoisotopicmass
882.12322
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)c1ccccc1N
Term relations
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