Cinnamoyl-coenzyme A
[CAS# 76109-04-1]

Identification

• Name: Cinnamoyl-coenzyme A
• Synonyms: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] (E)-3-Phenylprop-2-Enethioate; (E)-3-Phenylprop-2-Enethioic Acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; (E)-3-Phenylprop-2-Enethioic Acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₃₀H₄₂N₇O₁₇P₃S
• Molecular Weight: 897.68
• CAS Registry Number: 76109-04-1
• SMILES: [C@H]1(O[C@@H]([C@@H](O[P](=O)(O)O)[C@H]1O)CO[P](O[P](OCC([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C2=CC=CC=C2)(C)C)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1
• InChIKey: JVNVHNHITFVWIX-KZKUDURGSA-N

Properties

• Density: 1.761g/cm³ (Cal.)

References

• (1): Laurence B. Davin, Michaël Jourdes, Ann M. Patten, Kye-Won Kim, Daniel G. Vassão and Norman G. Lewis. Dissection of lignin macromolecular configuration and assembly: Comparison to related biochemical processes in allyl/propenyl phenol and lignan biosynthesis, Nat. Prod. Rep., 2008, 25, 1015.