Cinnamyl-Coenzyme A
PubChem CID: 5280356
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| Compound Synonyms | Cinnamyl-Coenzyme A |
|---|---|
| Topological Polar Surface Area | 389.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | JVNVHNHITFVWIX-WAFZYBDGSA-N |
| Rotatable Bond Count | 22.0 |
| Synonyms | 3-Phenylacryloyl-CoA, 3-Phenylacryloyl-coenzyme A, 3-Phenylprop-2-enoyl-coenzyme A, Benzylideneacetyl-CoA, Benzylideneacetyl-coenzyme A, beta-Phenylacryloyl-CoA, beta-Phenylacryloyl-coenzyme A, Cinnamoyl-coenzyme A |
| Heavy Atom Count | 58.0 |
| Compound Name | Cinnamyl-Coenzyme A |
| Description | Cinnamoyl-coa is a member of the class of compounds known as 2-enoyl coas. 2-enoyl coas are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. Cinnamoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Cinnamoyl-coa can be found in sorghum, which makes cinnamoyl-coa a potential biomarker for the consumption of this food product. Cinnamoyl-Coenzyme A is an intermediate in the phenylpropanoids metabolic pathway . |
| Exact Mass | 897.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 897.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 897.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-phenylprop-2-enethioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | 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 |
| Smiles | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O |
| Xlogp | -3.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H42N7O17P3S |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:fooddb_chem_all