Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 20:46:04 UTC |
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Update Date | 2016-11-09 01:17:37 UTC |
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Accession Number | CHEM022984 |
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Identification |
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Common Name | Avenanthramide 1s |
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Class | Small Molecule |
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Description | Avenanthramide 1s is a polyphenol compound found in foods of plant origin (PMID: 20428313) |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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N-[4-Hydroxy-3,5-dimethoxy-(e)-cinnamoyl]-anthranilic acid | HMDB | 2-{[(2E)-1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]amino}benzoate | HMDB |
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Chemical Formula | C18H17NO6 |
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Average Molecular Mass | 343.331 g/mol |
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Monoisotopic Mass | 343.106 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]benzoic acid |
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Traditional Name | 2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]benzoic acid |
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SMILES | COC1=CC(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)=CC(OC)=C1O |
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InChI Identifier | InChI=1S/C18H17NO6/c1-24-14-9-11(10-15(25-2)17(14)21)7-8-16(20)19-13-6-4-3-5-12(13)18(22)23/h3-10,21H,1-2H3,(H,19,20)(H,22,23)/b8-7+ |
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InChI Key | RGFLTMLKBQWTSH-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as avenanthramides. These are a group of phenolic alkaloids consisting of conjugate of three phenylpropanoids (ferulic, caffeic, or p-coumaric acid) and anthranilic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Avenanthramides |
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Alternative Parents | |
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Substituents | - Avenanthramide
- N-cinnamoylanthranilic acid
- Acylaminobenzoic acid or derivatives
- Cinnamic acid amide
- M-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Benzoic acid
- Anilide
- Benzoic acid or derivatives
- Phenoxy compound
- Anisole
- Benzoyl
- Styrene
- Methoxybenzene
- Phenol ether
- N-arylamide
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous amide
- Secondary carboxylic acid amide
- Carboxamide group
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004r-1955000000-564736af845bb0a51278 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00di-9243700000-43632e64182dba9bc3d2 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000l-0927000000-e5d58a2a6d94e0c81805 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1921000000-47b213268a64bc7c0277 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f7c-5900000000-f3f4ed879aaefc57398d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-0197000000-7d69fc260eea4ff9e9dd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000w-1291000000-055f9d8ef39d27d8a689 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-6920000000-02b0a938a9a5166c0f60 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-0694000000-66d11b75dd9029d84131 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-0950000000-f0d118cd615062d02818 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-1940000000-349643528b7f0a3e36c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0049000000-94f6ad9f0e27a9d34656 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0091000000-639f7b338d7e724c452d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-2192000000-a4ac72f382e99750095d | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0029285 |
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FooDB ID | FDB000287 |
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Phenol Explorer ID | 536 |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 9123115 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 10947890 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | 1. Bratt K, Sunnerheim K, Bryngelsson S, Fagerlund A, Engman L, Andersson RE, Dimberg LH: Avenanthramides in oats (Avena sativa L.) and structure-antioxidant activity relationships. J Agric Food Chem. 2003 Jan 29;51(3):594-600. | 2. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. |
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