Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:30:37 UTC |
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Update Date | 2022-03-07 02:52:10 UTC |
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HMDB ID | HMDB0029474 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | [6]-Dehydrogingerdione |
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Description | [6]-Dehydrogingerdione 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. Based on a literature review a significant number of articles have been published on [6]-Dehydrogingerdione. |
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Structure | CCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1 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/h7-11,20H,3-6,12H2,1-2H3/b9-7- |
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Synonyms | Value | Source |
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Tris(pentane-2,4-dionato-O,o')europium | HMDB |
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Chemical Formula | C17H22O4 |
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Average Molecular Weight | 290.3542 |
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Monoisotopic Molecular Weight | 290.151809192 |
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IUPAC Name | (1Z)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione |
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Traditional Name | (1Z)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione |
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CAS Registry Number | 76060-35-0 |
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SMILES | CCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1 |
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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/h7-11,20H,3-6,12H2,1-2H3/b9-7- |
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InChI Key | JUKHKHMSQCQHEN-CLFYSBASSA-N |
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Chemical Taxonomy |
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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
- Phenol ether
- Methoxybenzene
- Styrene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1,3-diketone
- Monocyclic benzene moiety
- 1,3-dicarbonyl compound
- Benzenoid
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Ketone
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 83.5 - 84.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 24.44 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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[6]-Dehydrogingerdione,1TMS,isomer #1 | CCCCCC(=O)CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1 | 2542.3 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,1TMS,isomer #2 | CCCCCC(=CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C | 2683.7 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,1TMS,isomer #3 | CCCCC=C(CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C | 2646.1 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,1TMS,isomer #4 | CCCCCC(=O)C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C | 2657.5 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TMS,isomer #1 | CCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2743.5 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TMS,isomer #1 | CCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2713.1 | Standard non polar | 33892256 | [6]-Dehydrogingerdione,2TMS,isomer #2 | CCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2694.3 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TMS,isomer #2 | CCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2714.2 | Standard non polar | 33892256 | [6]-Dehydrogingerdione,2TMS,isomer #3 | CCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2721.2 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TMS,isomer #3 | CCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2686.3 | Standard non polar | 33892256 | [6]-Dehydrogingerdione,2TMS,isomer #4 | CCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2793.4 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TMS,isomer #4 | CCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2809.4 | Standard non polar | 33892256 | [6]-Dehydrogingerdione,3TMS,isomer #1 | CCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2832.3 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,3TMS,isomer #1 | CCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2780.0 | Standard non polar | 33892256 | [6]-Dehydrogingerdione,1TBDMS,isomer #1 | CCCCCC(=O)CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1 | 2796.2 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,1TBDMS,isomer #2 | CCCCCC(=CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 2948.0 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,1TBDMS,isomer #3 | CCCCC=C(CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 2902.0 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,1TBDMS,isomer #4 | CCCCCC(=O)C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 2923.3 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TBDMS,isomer #1 | CCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 3259.3 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TBDMS,isomer #1 | CCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 3156.3 | Standard non polar | 33892256 | [6]-Dehydrogingerdione,2TBDMS,isomer #2 | CCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 3169.2 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TBDMS,isomer #2 | CCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 3179.4 | Standard non polar | 33892256 | [6]-Dehydrogingerdione,2TBDMS,isomer #3 | CCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 3239.0 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TBDMS,isomer #3 | CCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 3120.3 | Standard non polar | 33892256 | [6]-Dehydrogingerdione,2TBDMS,isomer #4 | CCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3291.0 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,2TBDMS,isomer #4 | CCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3202.3 | Standard non polar | 33892256 | [6]-Dehydrogingerdione,3TBDMS,isomer #1 | CCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3523.9 | Semi standard non polar | 33892256 | [6]-Dehydrogingerdione,3TBDMS,isomer #1 | CCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3397.8 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - [6]-Dehydrogingerdione GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-7790000000-aec8e8be7ed3783df861 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [6]-Dehydrogingerdione GC-MS (1 TMS) - 70eV, Positive | splash10-004j-9613000000-3f5daa6401e104dc9713 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [6]-Dehydrogingerdione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [6]-Dehydrogingerdione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 10V, Positive-QTOF | splash10-0006-1390000000-b14fd204e38a32e4c33d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 20V, Positive-QTOF | splash10-00ba-8930000000-41c5228e0cd2e4ba315d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 40V, Positive-QTOF | splash10-052f-9500000000-8af93a805133acaadefb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 10V, Negative-QTOF | splash10-000i-0290000000-9270b466140b15d3615f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 20V, Negative-QTOF | splash10-000i-2970000000-821fed5e1d91ebf4d189 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 40V, Negative-QTOF | splash10-0cfu-4940000000-d88df59927e20657c355 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 10V, Positive-QTOF | splash10-0006-0390000000-e5d3f06822e90b167eba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 20V, Positive-QTOF | splash10-01ya-2940000000-70fb2f99d5186c6642ee | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 40V, Positive-QTOF | splash10-000b-4900000000-989d2d06b3f824dcf9fa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 10V, Negative-QTOF | splash10-000i-0290000000-9816bf468e7cadfb38b8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 20V, Negative-QTOF | splash10-06z4-2930000000-32352cc1e06a1910c447 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 40V, Negative-QTOF | splash10-05nn-4910000000-661e95c3398c5cc04483 | 2021-09-22 | Wishart Lab | View Spectrum |
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