(E)-2-methylcrotonoyl-CoA

(<i>E</i>)-2-methylcrotonoyl-CoA




Chemical Formula:
C26H38N7O17P3S
Molecular Weight:
845.604 Daltons
Monoisotopic Mass:
849.1570731803 Daltons
SMILES:
CC=C(C)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-]
InChI:
1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1
InChIKey:
PMWATMXOQQZNBX-DKBZLLMOSA-J

Synonyms
  • methylcrotonyl-CoA
  • trans-2-methylbut-2-enoyl-CoA
  • 2-methylbut-2-enoyl-CoA
  • tigloyl-CoA
  • tiglyl-CoA
  • 2-methyl-crotonyl-CoA
  • (E)-2-methylbut-2-enoyl-CoA

Databases
MetaCyc:  CPD-1083
RefMet:  2-methylcrotonoyl-CoA
ChEBI:  15478
PubChem (CID):  45266534
HMDB:  HMDB02054
CAS:  6247-62-7
KEGG:  C03345
Reactome:  70799
MetaNetX:  MNXM609