4-coumaroyl-CoA
PubChem CID: 5280329
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| Compound Synonyms | 4-coumaroyl-CoA, (Acyl-CoA), [M+H]+, |
|---|---|
| Topological Polar Surface Area | 409.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | DMZOKBALNZWDKI-AZKRPDILSA-N |
| Rotatable Bond Count | 22.0 |
| Synonyms | 4-Hydroxycinnamoyl-CoA, 4'-Carbomethoxyphenyl 4-guanidinobenzoate, 4'-cmgb, p-Coumaroyl-CoA |
| Heavy Atom Count | 59.0 |
| Compound Name | 4-coumaroyl-CoA, (Acyl-CoA), [M+H]+ |
| Description | 4-coumaroyl-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. 4-coumaroyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-coumaroyl-coa can be found in a number of food items such as common thyme, common wheat, breadfruit, and cornmint, which makes 4-coumaroyl-coa a potential biomarker for the consumption of these food products. |
| Exact Mass | 913.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 913.152 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 913.7 |
| 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-(4-hydroxyphenyl)prop-2-enethioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/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=C(C=C4)O)O |
| Xlogp | -3.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H42N7O18P3S |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:fooddb_chem_all