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

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

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ChEBI ID	CHEBI:57312
ChEBI Name	(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4−)
Stars
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.
Last Modified	21 November 2019
Downloads	Molfile

Formula	C26H40N7O18P3S
Net Charge	-4
Average Mass	863.626
Monoisotopic Mass	863.13853
SMILES	C[C@H](O)[C@H](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-]
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

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	-	DOI (10.1038/nbt.2488)

Roles Classification

Biological Role:

human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

ChEBI Ontology

Outgoing Relation(s)
	(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 Relation(s)
	(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	Source
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA tetraanion	ChEBI
(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A(4−)	ChEBI

UniProt Name	Source
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA	UniProt

Manual Xrefs	Databases
T1G	PDBeChem

Citations