(3-methylphenyl)itaconyl-CoA

Chemical Formula:

C₃₃H₄₁N₇O₁₉P₃S

Molecular Weight:

964.704 Daltons

Monoisotopic Mass:

969.1782025529 Daltons

SMILES:

CC4(C=C(C=C(CC([O-])=O)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=CC=4)

InChI:

1S/C33H46N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11-12,16-17,21,25-27,31,44-45H,7-10,13-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b20-12+/t21-,25-,26-,27+,31-/m1/s1

InChIKey:

NUYXAUMLJJDWJX-GUJMCAJJSA-I

Synonyms

3-methylphenylitaconyl-CoA

Databases

MetaCyc: 3-METHYLPHENYLITACONYL-COA

PubChem (CID): 90658501

Seed: cpd22032

MetaNetX: MNXM9417