Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:57:14 UTC |
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Update Date | 2021-09-26 23:10:02 UTC |
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HMDB ID | HMDB0255326 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one |
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Description | (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Based on a literature review very few articles have been published on (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-chromen-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC1C(=O)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13,15-21H |
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Synonyms | Not Available |
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Chemical Formula | C15H12O8 |
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Average Molecular Weight | 320.253 |
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Monoisotopic Molecular Weight | 320.053217346 |
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IUPAC Name | 4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-one |
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Traditional Name | 4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,4-dihydro-1-benzopyran-3-one |
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CAS Registry Number | Not Available |
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SMILES | OC1C(=O)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13,15-21H |
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InChI Key | AWMNMVKFFWMAAM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. |
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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 | Hydroxyflavonoids |
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Direct Parent | 7-hydroxyflavonoids |
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Alternative Parents | |
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Substituents | - 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 4-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan
- Benzopyran
- Chromane
- 1-benzopyran
- Benzenetriol
- Pyrogallol derivative
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Cyclic ketone
- Secondary alcohol
- Ketone
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- 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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Not Available | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one | OC1C(=O)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C(O)=C1 | 4692.4 | Standard polar | 33892256 | (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one | OC1C(=O)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C(O)=C1 | 3235.0 | Standard non polar | 33892256 | (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one | OC1C(=O)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C(O)=C1 | 3251.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one,7TMS,isomer #1 | C[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1O[Si](C)(C)C | 3153.3 | Semi standard non polar | 33892256 | (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one,7TMS,isomer #1 | C[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1O[Si](C)(C)C | 3223.9 | Standard non polar | 33892256 | (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one,7TMS,isomer #1 | C[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1O[Si](C)(C)C | 3173.4 | Standard polar | 33892256 | (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one,7TMS,isomer #2 | C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12 | 3109.7 | Semi standard non polar | 33892256 | (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one,7TMS,isomer #2 | C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12 | 3187.0 | Standard non polar | 33892256 | (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one,7TMS,isomer #2 | C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12 | 3181.2 | Standard 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 - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f9l-0941000000-b27861d16a91185233f5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-4,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-one GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
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