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

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ChEBI Name 2-Methyl-3-hydroxybutyryl-CoA
ChEBI ID CHEBI:165613
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H44N7O18P3S
Net Charge 0
Average Mass 867.650
Monoisotopic Mass 867.16764
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
SMILES S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)[C@H]([C@@H](O)C)C
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
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