| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:09 UTC |
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| Update date | 2025-11-18 22:33:27 UTC |
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| Primary ID | FDB001892 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1-Dehydro-[6]-gingerdione |
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| Description | 1-dehydro-[6]-gingerdione belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. 1-dehydro-[6]-gingerdione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-dehydro-[6]-gingerdione can be found in ginger, which makes 1-dehydro-[6]-gingerdione a potential biomarker for the consumption of this food product. |
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| CAS Number | 748159-33-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-(4-Hydroxy-3-methoxy-phenyl)-undec-1-en-3-one | biospider |
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| Predicted Properties | |
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| Chemical Formula | C17H22O4 |
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| IUPAC name | (1E,4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,4-dien-3-one |
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| InChI Identifier | InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,18,20H,3-6H2,1-2H3/b9-7+,14-12- |
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| InChI Key | GPNSDXAINXYRNZ-YYKRUEADSA-N |
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| Isomeric SMILES | CCCCC\C(O)=C\C(=O)\C=C\C1=CC(OC)=C(O)C=C1 |
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| Average Molecular Weight | 290.3542 |
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| Monoisotopic Molecular Weight | 290.151809192 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Cinnamic acids and derivatives |
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| Sub Class | Hydroxycinnamic acids and derivatives |
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| Direct Parent | Hydroxycinnamic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Hydroxycinnamic acid or derivatives
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Ketone
- Enol
- Ether
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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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 | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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 | splash10-0006-1490000000-051d1da916ff6d6e723e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00bd-6920000000-5538e2d5e6deb32f5805 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-059f-9600000000-f262694e0315418eea3a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1790000000-6765948d72f302b50add | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-009g-3930000000-740cfe9682300f4390a2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05xu-5910000000-e6bc59f9928b5e9cb3bf | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0590000000-417b070f8d82f60e523a | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0096-6940000000-3551a34a0049706221eb | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-5910000000-347f51bd7973203a03de | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0590000000-ff3d3ebc677848b27845 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0081-2920000000-4eaa0b7f09a8355dcee9 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-015a-9810000000-07e2eb1ea0f2fdc30993 | 2021-10-21 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 24673323 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C17746 |
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| Pubchem Compound ID | 13733133 |
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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 | Not Available |
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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 | C00035470 |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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