CHEBI:63255 - 3-oxo-5,6-dehydrosuberyl-CoA(5−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-oxo-5,6-dehydrosuberyl-CoA(5−)
ChEBI ID CHEBI:63255
ChEBI ASCII Name 3-oxo-5,6-dehydrosuberyl-CoA(5-)
Definition An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Save molfile Download Molfile
Formula C29H39N7O20P3S
Net Charge -5
Average Mass 930.64100
Monoisotopic Mass 930.118
InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t17-,22-,23-,24+,28-/m1/s1
InChIKey IFFFDKYRRUVOFP-NOQDIWQESA-I
SMILES [H]C(CC([O-])=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ChEBI Ontology
Outgoing 3-oxo-5,6-dehydrosuberyl-CoA(5−) (CHEBI:63255) is a acyl-CoA oxoanion (CHEBI:58946)
3-oxo-5,6-dehydrosuberyl-CoA(5−) (CHEBI:63255) is conjugate base of 3-oxo-5,6-dehydrosuberyl-CoA (CHEBI:63253)
Incoming 3-oxo-5,6-dehydrosuberyl-CoA (CHEBI:63253) is conjugate acid of 3-oxo-5,6-dehydrosuberyl-CoA(5−) (CHEBI:63255)
Synonyms Sources
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxylatoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} ChEBI
3-oxo-5,6-dehydrosuberyl-CoA pentaanion ChEBI
3-oxo-5,6-didehydrosuberyl-CoA UniProt
Last Modified
25 April 2013