CHEBI:63253 - 3-oxo-5,6-dehydrosuberyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-oxo-5,6-dehydrosuberyl-CoA
ChEBI ID CHEBI:63253
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C29H44N7O20P3S
Net Charge 0
Average Mass 935.68100
Monoisotopic Mass 935.15747
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)/t17-,22-,23-,24+,28-/m1/s1
InChIKey IFFFDKYRRUVOFP-NOQDIWQESA-N
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
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-oxo-5,6-dehydrosuberyl-CoA (CHEBI:63253) is a acyl-CoA (CHEBI:17984)
3-oxo-5,6-dehydrosuberyl-CoA (CHEBI:63253) is conjugate acid of 3-oxo-5,6-dehydrosuberyl-CoA(5−) (CHEBI:63255)
Incoming 3-oxo-5,6-dehydrosuberyl-CoA(5−) (CHEBI:63255) is conjugate base of 3-oxo-5,6-dehydrosuberyl-CoA (CHEBI:63253)
Synonym Source
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} ChEBI
Manual Xref Database
CPD0-2364 MetaCyc
View more database links
Citations Types Sources
20660314 PubMed citation Europe PMC
21296885 PubMed citation Europe PMC
Last Modified
24 November 2011