CHEBI:63256 - 3,8-dioxooct-5-enoyl-CoA

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ChEBI Name 3,8-dioxooct-5-enoyl-CoA
ChEBI ID CHEBI:63256
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C29H44N7O19P3S
Net Charge 0
Average Mass 919.68100
Monoisotopic Mass 919.16255
InChI InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1
InChIKey XYGQIZWAZKPGNV-CECATXLMSA-N
SMILES [H]C(=O)CC([H])=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 3,8-dioxooct-5-enoyl-CoA (CHEBI:63256) is a acyl-CoA (CHEBI:17984)
3,8-dioxooct-5-enoyl-CoA (CHEBI:63256) is a aldehyde (CHEBI:17478)
3,8-dioxooct-5-enoyl-CoA (CHEBI:63256) is conjugate acid of 3,8-dioxooct-5-enoyl-CoA(4−) (CHEBI:63257)
Incoming 3,8-dioxooct-5-enoyl-CoA(4−) (CHEBI:63257) is conjugate base of 3,8-dioxooct-5-enoyl-CoA (CHEBI:63256)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3,8-dioxooct-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
3,8-dioxo-5,6-dehydrooctanoyl-CoA ChEBI
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde ChEBI
Citation Waiting for Citations Type Source
20660314 PubMed citation Europe PMC
Last Modified
16 March 2016