(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 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.

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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T1G - Ideal conformer

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M CHG 4 32 -1 33 -1 34 -1 35 -1

M END): 20 ms

reading 95 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

95 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

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).

View more via ChEBI Ontology

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
View more database links

Citation	Type	Source
23351063	PubMed citation	Europe PMC

Last Modified

21 November 2019

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

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