CHEBI:63251 - 2-oxepin-2(3H)-ylideneacetyl-CoA

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ChEBI Name 2-oxepin-2(3H)-ylideneacetyl-CoA
ChEBI ID CHEBI:63251
ChEBI ASCII Name 2-oxepin-2(3H)-ylideneacetyl-CoA
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C29H42N7O18P3S
Net Charge 0
Average Mass 901.66600
Monoisotopic Mass 901.152
InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-12-/t18-,22-,23-,24+,28-/m1/s1
InChIKey ZQZCWPBSHHYCMM-BETJHJQZSA-N
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)\C=C1\CC=CC=CO1
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 2-oxepin-2(3H)-ylideneacetyl-CoA (CHEBI:63251) is a acyl-CoA (CHEBI:17984)
2-oxepin-2(3H)-ylideneacetyl-CoA (CHEBI:63251) is conjugate acid of 2-oxepin-2(3H)-ylideneacetyl-CoA(4−) (CHEBI:63252)
Incoming 2-oxepin-2(3H)-ylideneacetyl-CoA(4−) (CHEBI:63252) is conjugate base of 2-oxepin-2(3H)-ylideneacetyl-CoA (CHEBI:63251)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[oxepin-2(3H)-ylideneacetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym Source
oxepin-CoA MetaCyc
Database Link Database
CPD0-2363 MetaCyc
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Citations Waiting for Citations Types Sources
20660314 PubMed citation Europe PMC
21296885 PubMed citation Europe PMC
Last Modified
24 November 2011