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CHEBI:11614 - 2-methylbut-2-enoyl-coenzyme A

ChEBI IDCHEBI:11614
ChEBI Name2-methylbut-2-enoyl-coenzyme A
Stars
DefinitionAn alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylbut-2-enoic acid.
Last Modified5 February 2018
DownloadsMolfile
FormulaC26H42N7O17P3S
Net Charge0
Average Mass849.643
Monoisotopic Mass849.15707
SMILESCC=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/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1
InChIKeyPMWATMXOQQZNBX-DJVIHCHSSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-methylbut-2-enoyl-coenzyme A (CHEBI:11614) has functional parent 2-methylbut-2-enoic acid (CHEBI:36432)
2-methylbut-2-enoyl-coenzyme A (CHEBI:11614) is a alk-2-enoyl-CoA (CHEBI:15469)
2-methylbut-2-enoyl-coenzyme A (CHEBI:11614) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
2-methylbut-2-enoyl-coenzyme A (CHEBI:11614) is conjugate acid of 2-methylbut-2-enoyl-CoA(4−) (CHEBI:57260)
Incoming Relation(s)
2-methylbut-2-enoyl-CoA(4−) (CHEBI:57260) is conjugate base of 2-methylbut-2-enoyl-coenzyme A (CHEBI:11614)
IUPAC Name 
3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]
Synonyms  Source
2-methylbut-2-enol-coenzyme AChEBI
2-methylcrotonoyl-CoAChEBI
2-methylcrotonoyl-coenzyme AChEBI
2-methylcrotonyl-CoAChEBI
2-methylcrotonyl-coenzyme AChEBI
Methylcrotonyl-coaChemIDplus