| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 21:06:51 UTC |
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| Updated at | 2022-09-02 21:06:51 UTC |
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| NP-MRD ID | NP0162668 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-hydroxy-5-methoxy-6,8-dimethyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one |
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| Description | 7-Hydroxy-5-methoxy-6,8-dimethylflavanone belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. Thus, 7-hydroxy-5-methoxy-6,8-dimethylflavanone is considered to be a flavonoid lipid molecule. 7-Hydroxy-5-methoxy-6,8-dimethylflavanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 7-Hydroxy-5-methoxy-6,8-dimethylflavanone has been detected, but not quantified in, fruits. 7-hydroxy-5-methoxy-6,8-dimethyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one is found in Syzygium nervosum and Syzygium samarangense. This could make 7-hydroxy-5-methoxy-6,8-dimethylflavanone a potential biomarker for the consumption of these foods. |
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| Structure | COC1=C2C(=O)CC(OC2=C(C)C(O)=C1C)C1=CC=CC=C1 InChI=1S/C18H18O4/c1-10-16(20)11(2)18-15(17(10)21-3)13(19)9-14(22-18)12-7-5-4-6-8-12/h4-8,14,20H,9H2,1-3H3 |
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| Synonyms | | Value | Source |
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| (+)-6,8-Di-C-methylpinocembrin 5-methyl ether | HMDB | | 7-Hydroxy-5-methoxy-6,8-dimethylflavanone | MeSH | | 7-HMDMF CPD | MeSH |
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| Chemical Formula | C18H18O4 |
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| Average Mass | 298.3331 Da |
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| Monoisotopic Mass | 298.12051 Da |
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| IUPAC Name | 7-hydroxy-5-methoxy-6,8-dimethyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one |
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| Traditional Name | 7-hydroxy-5-methoxy-6,8-dimethyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C2C(=O)CC(OC2=C(C)C(O)=C1C)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C18H18O4/c1-10-16(20)11(2)18-15(17(10)21-3)13(19)9-14(22-18)12-7-5-4-6-8-12/h4-8,14,20H,9H2,1-3H3 |
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| InChI Key | QKZDDOUPWXQRIK-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | O-methylated flavonoids |
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| Direct Parent | 5-O-methylated flavonoids |
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| Alternative Parents | |
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| Substituents | - 5-methoxyflavonoid-skeleton
- 7-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- Flavan
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Anisole
- Aryl ketone
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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