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

ChEBI IDCHEBI:63251
ChEBI Name2-oxepin-2(3H)-ylideneacetyl-CoA
Stars
ASCII Name2-oxepin-2(3H)-ylideneacetyl-CoA
DefinitionAn 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.
Last Modified24 November 2011
SubmitterSteve
DownloadsMolfile
FormulaC29H42N7O18P3S
Net Charge0
Average Mass901.675
Monoisotopic Mass901.15199
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)/C=C1/CC=CC=CO1
InChIInChI=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
InChIKeyZQZCWPBSHHYCMM-BETJHJQZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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-CoAMetaCyc
Manual XrefsDatabases
CPD0-2363MetaCyc
Citations