2-Methyl-3-hydroxybutyryl-CoA (CHEBI:165613)

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CHEBI:165613 - 2-Methyl-3-hydroxybutyryl-CoA

Default Structure

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ChEBI ID	CHEBI:165613
ChEBI Name	2-Methyl-3-hydroxybutyryl-CoA
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H44N7O18P3S
Net Charge	0
Average Mass	867.658
Monoisotopic Mass	867.16764
SMILES	C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(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)/t13-,14-,15+,18+,19+,20?,24+/m0/s1
InChIKey	PEKYNTFSOBAABV-SYASONGASA-N

Roles Classification

acyl donor Any donor that can transfer acyl groups between molecular entities.

ChEBI Ontology

Outgoing Relation(s)
	2-Methyl-3-hydroxybutyryl-CoA (CHEBI:165613) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)

IUPAC Name
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S,3S)-3-hydroxy-2-methylbutanethioate

Manual Xrefs	Databases
2-METHYL-3-HYDROXY-BUTYRYL-COA	MetaCyc
389295	ChemSpider
C04405	KEGG COMPOUND
HMDB0001356	HMDB