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CHEBI:58801 - 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−)

ChEBI IDCHEBI:58801
ChEBI Name3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−)
Stars
ASCII Name3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified1 April 2015
DownloadsMolfile
FormulaC28H38N7O18P3S
Net Charge-4
Average Mass885.632
Monoisotopic Mass885.12288
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1
InChIInChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1
InChIKeyQDXKTBIXZUTNGC-CRVKRRNDSA-J
ChEBI Ontology
Outgoing Relation(s)
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−) (CHEBI:58801) is a acyl-CoA(4−) (CHEBI:58342)
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−) (CHEBI:58801) is conjugate base of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA (CHEBI:49261)
Incoming Relation(s)
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA (CHEBI:49261) is conjugate acid of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−) (CHEBI:58801)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA tetraanionChEBI
3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoAUniProt