CHEBI:57337 - 2-methylcrotonoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-methylcrotonoyl-CoA(4−)
ChEBI ID CHEBI:57337
ChEBI ASCII Name 2-methylcrotonoyl-CoA(4-)
Definition Tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
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/b14-5+/t15-,18-,19-,20+,24-/m1/s1
InChIKey PMWATMXOQQZNBX-DKBZLLMOSA-J
SMILES C\C=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
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-methylcrotonoyl-CoA(4−) (CHEBI:57337) has role human metabolite (CHEBI:77746)
2-methylcrotonoyl-CoA(4−) (CHEBI:57337) is a 2-methylbut-2-enoyl-CoA(4−) (CHEBI:57260)
2-methylcrotonoyl-CoA(4−) (CHEBI:57337) is conjugate base of 2-methylcrotonoyl-CoA (CHEBI:15478)
Incoming 2-methylcrotonoyl-CoA (CHEBI:15478) is conjugate acid of 2-methylcrotonoyl-CoA(4−) (CHEBI:57337)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Synonym Source
(2E)-2-methylbut-2-enoyl-CoA UniProt
Last Modified
04 January 2022