Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 03:02:29 UTC |
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Update Date | 2021-09-24 03:02:29 UTC |
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HMDB ID | HMDB0303585 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,4',7-Trihydroxyflavanone |
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Description | (2r,3r)-3,4',7-trihydroxyflavanone is a member of the class of compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively (2r,3r)-3,4',7-trihydroxyflavanone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (2r,3r)-3,4',7-trihydroxyflavanone can be found in chickpea, common bean, and lima bean, which makes (2r,3r)-3,4',7-trihydroxyflavanone a potential biomarker for the consumption of these food products. |
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Structure | OC1C(OC2=CC(O)=CC=C2C1=O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H |
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Synonyms | Value | Source |
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3,7,4'-Trihydroxyflavanone | HMDB |
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Chemical Formula | C15H12O5 |
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Average Molecular Weight | 272.2528 |
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Monoisotopic Molecular Weight | 272.068473494 |
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IUPAC Name | 3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | OC1C(OC2=CC(O)=CC=C2C1=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H |
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InChI Key | VRTGGIJPIYOHGT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively. |
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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 | Flavans |
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Direct Parent | Flavanonols |
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Alternative Parents | |
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Substituents | - 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavanonol
- Hydroxyflavonoid
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Ketone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Not Available |
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Experimental Molecular 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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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 IndicesNot Available |
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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 - 3,4',7-Trihydroxyflavanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-1690000000-afabaf822add9097f08a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4',7-Trihydroxyflavanone GC-MS (3 TMS) - 70eV, Positive | splash10-00xr-4811900000-8c26bf4ae570964f98c5 | 2017-10-06 | 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 - 3,4',7-Trihydroxyflavanone 10V, Positive-QTOF | splash10-00di-0190000000-a4c2449836f6a31cb89d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 20V, Positive-QTOF | splash10-05g0-1980000000-1905072bbb2e49176687 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 40V, Positive-QTOF | splash10-05g0-5910000000-28e07256c60909a9314d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 10V, Negative-QTOF | splash10-00di-0290000000-92450b4160057462f7b1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 20V, Negative-QTOF | splash10-00dr-1790000000-aaab3fbe96c95c31f733 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 40V, Negative-QTOF | splash10-05mo-6910000000-16bfb813b9a0f8a676f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 10V, Negative-QTOF | splash10-00di-0090000000-ef3c85d68f246f25c912 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 20V, Negative-QTOF | splash10-00dr-0790000000-ab5b9a15cc985953b89b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 40V, Negative-QTOF | splash10-000i-0900000000-87a91c3daa550cbd6114 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 10V, Positive-QTOF | splash10-00di-0090000000-105ebbdeec4c9fc3ae6f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 20V, Positive-QTOF | splash10-007a-0940000000-8197f82f5060d407c2fc | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4',7-Trihydroxyflavanone 40V, Positive-QTOF | splash10-000i-0900000000-2b2bf546a1dc97f21c77 | 2021-10-21 | Wishart Lab | View Spectrum |
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