| Common Name |
Avenanthramide 1p
| Description |
Avenanthramide 1p is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Avenanthramide 1p belongs to the family of Aminobenzoic Acid Derivatives. These are organic compounds containing a benzoic acid moiety with an amine group attached to the benzene ring.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29282 (Avenanthramide 1p)
| Synonyms |
| Value |
Source |
Avenanthramide DHMDB
N-[4-Hydroxy-(e)-cinnamoyl]-anthranilic acidHMDB
| Chemical Formlia |
C16H13NO4
| Average Molecliar Weight |
283.2787
| Monoisotopic Molecliar Weight |
283.084457909
| IUPAC Name |
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid
| Traditional Name |
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid
| CAS Registry Number |
115610-36-1
| SMILES |
OC(=O)C1=C(NC(=O)C=CC2=CC=C(O)C=C2)C=CC=C1
| 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-JXMROGBWSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Cinnamic acids and derivatives
| Sub Class |
Hydroxycinnamic acids and derivatives
| Direct Parent |
Coumaric acids and derivatives
| Alternative Parents |
Cinnamic acid amides
N-arylamides
Aminobenzoic acids
Phenylpropenes
Benzoic acids
Styrenes
Benzoyl derivatives
Phenols and derivatives
Vinylogous amides
Secondary carboxylic acid amides
Monocarboxylic acids and derivatives
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Coumaric acid or derivatives
Cinnamic acid amide
N-arylamide
Aminobenzoic acid or derivatives
Aminobenzoic acid
Phenylpropene
Benzoic acid
Benzoic acid or derivatives
Styrene
Benzoyl
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid amide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.015 mg/mLALOGPS
logP3.17ALOGPS
logP3.57ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.57 m3·mol-1ChemAxon
Polarizability29.16 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
530
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000281
| KNApSAcK ID |
Not Available
| Chemspider ID |
4947061
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29282
| Metagene Link |
HMDB29282
| METLIN ID |
Not Available
| PubChem Compound |
6443019
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: MK-0812 (Succinate)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- 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. [PubMed:20428313 ]
|
PMID: 9399969
