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CHEBI:76562 - (2E,13Z)-icosadienoyl-CoA(4−)

ChEBI IDCHEBI:76562
ChEBI Name(2E,13Z)-icosadienoyl-CoA(4−)
Stars
ASCII Name(2E,13Z)-icosadienoyl-CoA(4-)
DefinitionA 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-icosadienoyl-CoA; major species at pH 7.3.
Last Modified27 July 2021
Submitterlaimo
DownloadsMolfile
FormulaC41H66N7O17P3S
Net Charge-4
Average Mass1054.000
Monoisotopic Mass1053.34707
SMILESCCCCCC/C=C\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
InChIInChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,20-21,28-30,34-36,40,51-52H,4-8,11-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b10-9-,21-20+/t30-,34-,35-,36+,40-/m1/s1
InChIKeyUODBMTONMVKPGP-XGJFVXMKSA-J
ChEBI Ontology
Outgoing Relation(s)
(2E,13Z)-icosadienoyl-CoA(4−) (CHEBI:76562) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(2E,13Z)-icosadienoyl-CoA(4−) (CHEBI:76562) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
(2E,13Z)-icosadienoyl-CoA(4−) (CHEBI:76562) is conjugate base of (2E,13Z)-icosadienoyl-CoA (CHEBI:76909)
Incoming Relation(s)
(2E,13Z)-icosadienoyl-CoA (CHEBI:76909) is conjugate acid of (2E,13Z)-icosadienoyl-CoA(4−) (CHEBI:76562)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z)-icosa-2,13-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
2trans,13cis-icosadienoyl-CoA(4−)SUBMITTER
(2E,13Z)-eicosadienoyl-coenzyme A(4−)ChEBI
(2E,13Z)-eicosadienoyl-CoA(4−)ChEBI
(2E,13Z)-icosadienoyl-coenzyme A(4−)ChEBI
2trans,13cis-eicosadienoyl-coenzyme A(4−)ChEBI
2trans,13cis-icosadienoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E,13Z)-eicosadienoyl-CoAUniProt