(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA

Chemical Formula:

C₂₆H₄₀N₇O₁₈P₃S

Molecular Weight:

863.619 Daltons

Monoisotopic Mass:

867.1676378666 Daltons

SMILES:

CC(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])C(C)O

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

Synonyms

2-methyl-3-hydroxybutyryl-CoA
(2S,3S)-3-hydroxy-2-methylbutyryl-CoA
(S)-3-hydroxy-2-methylbutyryl-CoA
3-hydroxy-2-methylbutyryl-CoA

Databases

MetaCyc: 2-METHYL-3-HYDROXY-BUTYRYL-COA

ChEBI: 57312

PubChem (CID): 45266551

HMDB: HMDB01356

KEGG: C04405

Seed: cpd02691

MetaNetX: MNXM701