CHEBI:57260 - 2-methylbut-2-enoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-methylbut-2-enoyl-CoA(4−)
ChEBI ID CHEBI:57260
ChEBI ASCII Name 2-methylbut-2-enoyl-CoA(4-)
Definition Tetraanion of 2-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate groups.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C26H38N7O17P3S
Net Charge -4
Average Mass 845.60300
Monoisotopic Mass 845.12797
InChI InChI=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)/p-4/t15-,18-,19-,20+,24-/m1/s1
InChIKey PMWATMXOQQZNBX-DJVIHCHSSA-J
SMILES CC=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]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
ChEBI Ontology
Outgoing 2-methylbut-2-enoyl-CoA(4−) (CHEBI:57260) is a acyl-CoA(4−) (CHEBI:58342)
2-methylbut-2-enoyl-CoA(4−) (CHEBI:57260) is conjugate base of 2-methylbut-2-enoyl-coenzyme A (CHEBI:11614)
Incoming 2-methylcrotonoyl-CoA(4−) (CHEBI:57337) is a 2-methylbut-2-enoyl-CoA(4−) (CHEBI:57260)
2-methylbut-2-enoyl-coenzyme A (CHEBI:11614) is conjugate acid of 2-methylbut-2-enoyl-CoA(4−) (CHEBI:57260)
IUPAC Name
3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]
Synonym Source
2-methylbut-2-enoyl-CoA UniProt
Last Modified
03 July 2018