3-methylcrotonyl-CoA

Chemical Formula:

C₂₆H₃₈N₇O₁₇P₃S

Molecular Weight:

845.604 Daltons

Monoisotopic Mass:

849.1570731803 Daltons

SMILES:

CC(=CC(=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

InChI:

1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1

InChIKey:

BXIPALATIYNHJN-ZMHDXICWSA-J

Synonyms

β-methylcrotonoyl-CoA
3-methylbut-2-enoyl-CoA

Databases

MetaCyc: 3-METHYL-CROTONYL-COA

RefMet: 3-methylbut-2-enoyl-CoA

PubChem (CID): 45266575

MetaboLights: MTBLC57344

HMDB: HMDB01493

ChEBI: 57344

KEGG: C03069

Reactome: 70744

Seed: cpd01966

MetaNetX: MNXM389