Avenanthramide K
PubChem CID: 10018570
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| Compound Synonyms | Avenanthramide K, SCHEMBL9973849, DTXSID501341832 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Description | Avenanthramide k is a member of the class of compounds known as avenanthramides. Avenanthramides are a group of phenolic alkaloids consisting of conjugate of three phenylpropanoids (ferulic, caffeic, or p-coumaric acid) and anthranilic acid. Avenanthramide k is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Avenanthramide k can be found in oat, which makes avenanthramide k a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | True |
| Molecular Formula | C16H13NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSILFOKGSJBVLY-QHHAFSJGSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 4.0 |
| Synonyms | AVK (Collins), N-[3',4'-Dihydroxy-(E)-cinnamoyl]-4-hydroxyanthranilic acid |
| Compound Name | Avenanthramide K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 315.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 315.074 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 315.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.161229156521739 |
| Inchi | InChI=1S/C16H13NO6/c18-10-3-4-11(16(22)23)12(8-10)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)NC2=C(C=CC(=C2)O)C(=O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients