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

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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
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Formula C26H38N7O17P3S
Net Charge -4
Average Mass 845.60300
Monoisotopic Mass 845.126
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-methylbutenoyl-CoA UniProt
Last Modified
02 November 2015