| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:29 UTC |
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| Update date | 2019-11-26 03:04:35 UTC |
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| Primary ID | FDB011127 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one |
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| Description | (1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Based on a literature review very few articles have been published on (1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C38H36O8 |
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| IUPAC name | (1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one |
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| InChI Identifier | InChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13- |
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| InChI Key | MVZDRCCZQFBTNS-VUNFZNKKSA-N |
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| Isomeric SMILES | O\C(\C=C\C1=CC=C(O)C=C1)=C/C(=O)CCC1=CC=C(O)C=C1.OC1=CC=C(CCC(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1 |
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| Average Molecular Weight | 620.6876 |
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| Monoisotopic Molecular Weight | 620.241018128 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Diarylheptanoids |
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| Sub Class | Linear diarylheptanoids |
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| Direct Parent | Curcuminoids |
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| Alternative Parents | |
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| Substituents | - Bis-desmethoxycurcumin
- Hydroxycinnamic acid or derivatives
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- 1,3-diketone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- 1,3-dicarbonyl compound
- Acryloyl-group
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Ketone
- Enol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-00di-0000009000-eb969687ac5177d6aa3e | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000009000-eb969687ac5177d6aa3e | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0000009000-eb969687ac5177d6aa3e | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000009000-9e7cdb4319d15537fb20 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0000009000-9e7cdb4319d15537fb20 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0000009000-9e7cdb4319d15537fb20 | 2016-08-03 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | HFR53-E:FZQ17-F |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | 1,7-BIS-(4-HYDROXYPHENYL)-1-HEPTENE-3,5-DIONE |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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