| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:14 UTC |
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| Update date | 2019-11-26 03:17:20 UTC |
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| Primary ID | FDB019262 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Piperenol A |
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| Description | Piperenol A belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Piperenol A has been detected, but not quantified in, herbs and spices. This could make piperenol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Piperenol A. |
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| CAS Number | 134476-89-4 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C21H20O7 |
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| IUPAC name | [5-(benzoyloxy)-3,4,6-trihydroxycyclohex-1-en-1-yl]methyl benzoate |
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| InChI Identifier | InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2 |
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| InChI Key | ZOJARMGZFXZIBH-UHFFFAOYSA-N |
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| Isomeric SMILES | OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O |
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| Average Molecular Weight | 384.3793 |
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| Monoisotopic Molecular Weight | 384.120902994 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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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 | Benzoic acid esters |
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| Alternative Parents | |
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| Substituents | - Benzoate ester
- Benzoyl
- Dicarboxylic acid or derivatives
- Cyclitol or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Piperenol A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-3932000000-23f14f941e9d1ce45a9d | Spectrum | | Predicted GC-MS | Piperenol A, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-2911230000-e8d169071a9a112b6eb4 | Spectrum | | Predicted GC-MS | Piperenol A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Piperenol A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06ri-0579000000-2b6bac0c93151c65f756 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-0982000000-6ab28fcdea3a61031e4d | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-1910000000-7db04dbaaf5c309d8f77 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0229000000-05ae1a127e0d1770be64 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-3944000000-be2d182f6a5c06eb392a | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fr-3910000000-fd741f66b20d9f47ac6b | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01p9-0950000000-9acafac87569acb28285 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00g3-2951000000-bf6aeb1e29154e27c185 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-5910000000-cd025e97227869ce6dcd | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0bti-0659000000-a61a7d68dae9cdff5fc9 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fu-0891000000-9695f9f6c224fba759e2 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-4910000000-ad25d6e2c2529b5383cf | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 23551311 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB39634 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JNL54-B:LVX21-X |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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