Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:13:42 UTC |
---|
Update date | 2019-11-26 03:16:08 UTC |
---|
Primary ID | FDB018419 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | (E)-Avenanthramide D |
---|
Description | (E)-Avenanthramide D 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 (E)-Avenanthramide D has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and oats (Avena sativa). This could make (e)-avenanthramide D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Avenanthramide D. |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C16H13NO4 |
---|
IUPAC name | 2-[(2Z)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid |
---|
InChI Identifier | InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7- |
---|
InChI Key | INBHLTYBRKASIZ-YFHOEESVSA-N |
---|
Isomeric SMILES | OC(=O)C1=C(NC(=O)\C=C/C2=CC=C(O)C=C2)C=CC=C1 |
---|
Average Molecular Weight | 283.2787 |
---|
Monoisotopic Molecular Weight | 283.084457909 |
---|
Classification |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Cinnamic acids and derivatives |
---|
Sub Class | Hydroxycinnamic acids and derivatives |
---|
Direct Parent | Avenanthramides |
---|
Alternative Parents | |
---|
Substituents | - Avenanthramide
- N-cinnamoylanthranilic acid
- Acylaminobenzoic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid amide
- Benzoic acid or derivatives
- Benzoic acid
- Anilide
- Styrene
- N-arylamide
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous amide
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | (E)-Avenanthramide D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014s-0970000000-a566f728fa7183881de4 | Spectrum | Predicted GC-MS | (E)-Avenanthramide D, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01w0-5249400000-a46404a5c44e28b98c0a | Spectrum | Predicted GC-MS | (E)-Avenanthramide D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0019-0890000000-04ad40c92e259a7d11d6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1920000000-44906bb2b5721bdec1ff | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f79-9800000000-ad6fc6f94bf65f268a8c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001r-0190000000-4ee1473cdcf98c48a16e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1490000000-f60605812a47a3f42c41 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-8900000000-d19f83c6414c2312c761 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-0786f2d6ceb295d228c4 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-1790000000-d3cc0cd017bee4c03d71 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1910000000-79dcee6fd90a20fbd59a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-061a828162cdf954fd23 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-1900000000-7a1597345127828215e4 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-4900000000-9c1631c53579bbdd3f75 | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 30777305 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB38943 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | LKN62-N:LKN63-O |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|