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 16:54:49 UTC |
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Update Date | 2021-09-26 23:12:06 UTC |
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HMDB ID | HMDB0256451 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Phlorizine |
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Description | Phloridzin belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, phloridzin is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on Phloridzin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phlorizine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phlorizine 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 | OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 |
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Synonyms | Not Available |
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Chemical Formula | C21H24O10 |
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Average Molecular Weight | 436.4093 |
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Monoisotopic Molecular Weight | 436.136946988 |
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IUPAC Name | 1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one |
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Traditional Name | phloridzin |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 |
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InChI Key | IOUVKUPGCMBWBT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one 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 | Flavonoid glycosides |
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Direct Parent | Flavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid o-glycoside
- 2'-hydroxy-dihydrochalcone
- Linear 1,3-diarylpropanoid
- Cinnamylphenol
- Phenolic glycoside
- Alkyl-phenylketone
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Butyrophenone
- Phenylketone
- Aryl alkyl ketone
- Aryl ketone
- Benzoyl
- Resorcinol
- Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Vinylogous acid
- Secondary alcohol
- Ketone
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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 IndicesUnderivatized |
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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 - Phlorizine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gb9-5913400000-47cf252550936db167d6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-00di-1900000000-a5d2e50419e5f1a0329a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-00di-0590000000-a408f676458ad44aff26 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-00xr-1900000000-72fdd2732df2ce33c97b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-00xr-2900000000-a6fa156caa11377d0e1f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-00di-0590000000-58e325443f66ac94c2f3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-014i-0910000000-10c97a5b2ff8d156623d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-014i-0910000000-a89271aadd510a5829d6 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Negative-QTOF | splash10-00di-0590000000-c7c2c72fea823fb4ad30 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-00di-0090100000-9495a1c23b189c456efc | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-00di-0490000000-c18a8b9b980b15624e2c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-00di-0090100000-1d7d03b12dd833b0857f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 20V, Positive-QTOF | splash10-00or-0593000000-e638da4ba9ebbc25422e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 10V, Positive-QTOF | splash10-004i-0092000000-36c1c3d707ac1ec1c9f4 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-014i-0910000000-ac5793c495c1668a257a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF | splash10-00di-0090100000-2d32487e0b0e2307f717 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Phlorizine 15V, Positive-QTOF | splash10-004i-0192000000-5b09dcf36964fabdfa85 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phlorizine 10V, Positive-QTOF | splash10-00p0-0290600000-38321ef5171101420fdc | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phlorizine 20V, Positive-QTOF | splash10-0pdi-0980000000-53ce0829e9c1fb2b3d7e | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phlorizine 40V, Positive-QTOF | splash10-0pdi-1930000000-8c7b2d83cfe60d85271b | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phlorizine 10V, Negative-QTOF | splash10-0079-0361900000-a33547224798a8c06513 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phlorizine 20V, Negative-QTOF | splash10-00di-1590100000-5fefb253d3aec6ca14f9 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phlorizine 40V, Negative-QTOF | splash10-0g4i-3790000000-2dce25a0e5f486b99ab9 | 2015-05-27 | Wishart Lab | View Spectrum |
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