CHEBI:57312 - (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4−)

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ChEBI Name (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4−)
ChEBI ID CHEBI:57312
ChEBI ASCII Name (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C26H40N7O18P3S
Net Charge -4
Average Mass 863.620
Monoisotopic Mass 863.13853
InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1
InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-J
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]([C@H](C)O)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
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).
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ChEBI Ontology
Outgoing (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4−) (CHEBI:57312) has role human metabolite (CHEBI:77746)
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4−) (CHEBI:57312) is a acyl-CoA(4−) (CHEBI:58342)
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4−) (CHEBI:57312) is conjugate base of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA (CHEBI:15449)
Incoming (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA (CHEBI:15449) is conjugate acid of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4−) (CHEBI:57312)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms Sources
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA UniProt
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA tetraanion ChEBI
(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A(4−) ChEBI
Manual Xref Database
T1G PDBeChem
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Citation Waiting for Citations Type Source
23351063 PubMed citation Europe PMC
Last Modified
21 November 2019