Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-11-01 18:41:56 UTC |
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Update Date | 2022-03-07 03:18:21 UTC |
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HMDB ID | HMDB0240727 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Avenanthramide P |
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Description | Avenanthramide P belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review a significant number of articles have been published on Avenanthramide P. |
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Structure | COC1=C(O)C=CC(\C=C\C=C\C(=O)NC2=C(C=C(O)C=C2)C(O)=O)=C1 InChI=1S/C19H17NO6/c1-26-17-10-12(6-9-16(17)22)4-2-3-5-18(23)20-15-8-7-13(21)11-14(15)19(24)25/h2-11,21-22H,1H3,(H,20,23)(H,24,25)/b4-2+,5-3+ |
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Synonyms | Value | Source |
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5-Hydroxy-2-{[(2E,4E)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-ylidene]amino}benzoate | HMDB |
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Chemical Formula | C19H17NO6 |
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Average Molecular Weight | 355.346 |
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Monoisotopic Molecular Weight | 355.105587271 |
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IUPAC Name | 5-hydroxy-2-[(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamido]benzoic acid |
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Traditional Name | 5-hydroxy-2-[(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamido]benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(\C=C\C=C\C(=O)NC2=C(C=C(O)C=C2)C(O)=O)=C1 |
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InChI Identifier | InChI=1S/C19H17NO6/c1-26-17-10-12(6-9-16(17)22)4-2-3-5-18(23)20-15-8-7-13(21)11-14(15)19(24)25/h2-11,21-22H,1H3,(H,20,23)(H,24,25)/b4-2+,5-3+ |
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InChI Key | UXYPQEDKRALATQ-ZUVMSYQZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Acylaminobenzoic acid and derivatives |
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Alternative Parents | |
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Substituents | - Acylaminobenzoic acid or derivatives
- Hydroxybenzoic acid
- Methoxyphenol
- Benzoic acid
- Anilide
- Anisole
- Benzoyl
- Phenoxy compound
- Phenol ether
- Styrene
- N-arylamide
- Methoxybenzene
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous amide
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Ether
- Organopnictogen compound
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Avenanthramide P,1TMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O)=CC=C1O[Si](C)(C)C | 3631.8 | Semi standard non polar | 33892256 | Avenanthramide P,1TMS,isomer #2 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)=CC=C1O | 3630.3 | Semi standard non polar | 33892256 | Avenanthramide P,1TMS,isomer #3 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O[Si](C)(C)C)=CC=C1O | 3617.6 | Semi standard non polar | 33892256 | Avenanthramide P,1TMS,isomer #4 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C)=CC=C1O | 3519.3 | Semi standard non polar | 33892256 | Avenanthramide P,2TMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)=CC=C1O[Si](C)(C)C | 3648.6 | Semi standard non polar | 33892256 | Avenanthramide P,2TMS,isomer #2 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3627.6 | Semi standard non polar | 33892256 | Avenanthramide P,2TMS,isomer #3 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3505.6 | Semi standard non polar | 33892256 | Avenanthramide P,2TMS,isomer #4 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)=CC=C1O | 3637.2 | Semi standard non polar | 33892256 | Avenanthramide P,2TMS,isomer #5 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)[Si](C)(C)C)=CC=C1O | 3490.0 | Semi standard non polar | 33892256 | Avenanthramide P,2TMS,isomer #6 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O | 3443.5 | Semi standard non polar | 33892256 | Avenanthramide P,3TMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3672.7 | Semi standard non polar | 33892256 | Avenanthramide P,3TMS,isomer #2 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O)[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3525.0 | Semi standard non polar | 33892256 | Avenanthramide P,3TMS,isomer #3 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3465.2 | Semi standard non polar | 33892256 | Avenanthramide P,3TMS,isomer #4 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O | 3464.3 | Semi standard non polar | 33892256 | Avenanthramide P,4TMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3530.6 | Semi standard non polar | 33892256 | Avenanthramide P,4TMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3276.8 | Standard non polar | 33892256 | Avenanthramide P,4TMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3693.4 | Standard polar | 33892256 | Avenanthramide P,1TBDMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C | 3907.2 | Semi standard non polar | 33892256 | Avenanthramide P,1TBDMS,isomer #2 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O)=CC=C1O | 3920.8 | Semi standard non polar | 33892256 | Avenanthramide P,1TBDMS,isomer #3 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3883.7 | Semi standard non polar | 33892256 | Avenanthramide P,1TBDMS,isomer #4 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O | 3816.3 | Semi standard non polar | 33892256 | Avenanthramide P,2TBDMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C | 4171.7 | Semi standard non polar | 33892256 | Avenanthramide P,2TBDMS,isomer #2 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O)C=C2C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4122.7 | Semi standard non polar | 33892256 | Avenanthramide P,2TBDMS,isomer #3 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4052.5 | Semi standard non polar | 33892256 | Avenanthramide P,2TBDMS,isomer #4 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4131.8 | Semi standard non polar | 33892256 | Avenanthramide P,2TBDMS,isomer #5 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O | 4047.4 | Semi standard non polar | 33892256 | Avenanthramide P,2TBDMS,isomer #6 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O | 4002.9 | Semi standard non polar | 33892256 | Avenanthramide P,3TBDMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4368.6 | Semi standard non polar | 33892256 | Avenanthramide P,3TBDMS,isomer #2 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4275.9 | Semi standard non polar | 33892256 | Avenanthramide P,3TBDMS,isomer #3 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4204.9 | Semi standard non polar | 33892256 | Avenanthramide P,3TBDMS,isomer #4 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O | 4195.3 | Semi standard non polar | 33892256 | Avenanthramide P,4TBDMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4404.9 | Semi standard non polar | 33892256 | Avenanthramide P,4TBDMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3934.4 | Standard non polar | 33892256 | Avenanthramide P,4TBDMS,isomer #1 | COC1=CC(/C=C/C=C/C(=O)N(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3903.5 | Standard polar | 33892256 |
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