Avenanthramide C
PubChem CID: 11723200
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| Compound Synonyms | Avenanthramide C, 116764-15-9, Avenanthramide BC, Avenanthramide 2C, Avenanthramide, AVENANTHRAMIDEC, Benzoic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)amino)-5-hydroxy-, 5FRF61BOYU, 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid, (E)-2-(3-(3,4-Dihydroxyphenyl)acrylamido)-5-hydroxybenzoic acid, DTXSID60151507, N-(3',4'-dihydroxycinnamoyl)-5-hydroxyanthranilic acid, 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoic acid, UNII-5FRF61BOYU, Avenanthramide-c, 2-(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)amino)-5-hydroxybenzoic acid, 2-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido)-5-hydroxybenzoic acid, 2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]amino]-5-hydroxybenzoic Acid, Avenanthramide 2c, Avenanthramide Bc, SCHEMBL4199523, DTXCID6073998, CHEBI:185306, Avenanthramide C, analytical standard, FA59483, C22372, G63315, N-(3,4-Dihydroxycinnamoyl)-5-hydroxyanthranilic acid, Q27262004, N-(3,4-dihydroxy)-(e)-cinnamoyl-5-hydroxyanthranilic acid, 2-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoate, 2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxybenzoic acid |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Description | Avenanthramide c 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 c is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Avenanthramide c can be found in cereals and cereal products, which makes avenanthramide c 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;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C16H13NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDUUXROOZBOOPH-QHHAFSJGSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Avenanthramide C (Collins), N-[3',4'-Dihydroxy-(E)-cinnamoyl]-5-hydroxyanthranilic acid, N-(3,4-Dihydroxycinnamoyl)-5-hydroxyanthranilic acid, Avenanthramide, Avenanthramide 2C, Avenanthramide-c, N-(3',4'-Dihydroxycinnamoyl)-5-hydroxyanthranilic acid, Avenanthramide-2C, 2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxybenzoate |
| Compound Name | Avenanthramide C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 315.074 |
| Formal Charge | 0.0 |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.161229156521739 |
| Inchi | InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)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=C(C=C2)O)C(=O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Avenanthramides |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients