Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:28:38 UTC |
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Update Date | 2022-03-07 02:56:24 UTC |
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HMDB ID | HMDB0039933 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] |
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Description | Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review very few articles have been published on Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide]. |
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Structure | COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4C(O)C(OC5=CC(O)=C6C(=O)C=C(OC6=C5)C5=CC(OC)=C(O)C=C5)OC(C4O)C(O)=O)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1 InChI=1S/C44H44O27/c1-62-22-9-14(3-6-17(22)45)4-8-25(49)66-37-29(52)27(50)34(39(56)57)69-43(37)71-38-30(53)28(51)35(40(58)59)70-44(38)67-33-31(54)36(41(60)61)68-42(32(33)55)64-16-11-19(47)26-20(48)13-21(65-24(26)12-16)15-5-7-18(46)23(10-15)63-2/h3-13,27-38,42-47,50-55H,1-2H3,(H,56,57)(H,58,59)(H,60,61)/b8-4+ |
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Synonyms | Value | Source |
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6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylate | HMDB |
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Chemical Formula | C44H44O27 |
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Average Molecular Weight | 1004.804 |
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Monoisotopic Molecular Weight | 1004.206996202 |
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IUPAC Name | 6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid |
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Traditional Name | 6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid |
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CAS Registry Number | 380468-63-3 |
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SMILES | COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4C(O)C(OC5=CC(O)=C6C(=O)C=C(OC6=C5)C5=CC(OC)=C(O)C=C5)OC(C4O)C(O)=O)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1 |
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InChI Identifier | InChI=1S/C44H44O27/c1-62-22-9-14(3-6-17(22)45)4-8-25(49)66-37-29(52)27(50)34(39(56)57)69-43(37)71-38-30(53)28(51)35(40(58)59)70-44(38)67-33-31(54)36(41(60)61)68-42(32(33)55)64-16-11-19(47)26-20(48)13-21(65-24(26)12-16)15-5-7-18(46)23(10-15)63-2/h3-13,27-38,42-47,50-55H,1-2H3,(H,56,57)(H,58,59)(H,60,61)/b8-4+ |
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InChI Key | LTLVGBOSZMAIHB-XBXARRHUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. |
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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-7-O-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glucuronide
- Flavonoid-7-o-glycoside
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Pyran
- Dicarboxylic acid or derivatives
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Hydroxy acid
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Ether
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- 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 | |
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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 | 254 - 255 °C | 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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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 10V, Positive-QTOF | splash10-0ug0-1309707125-c2032dc516511d132a06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 20V, Positive-QTOF | splash10-0udi-0219503001-0510754fc28a06acffbd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 40V, Positive-QTOF | splash10-0ufr-0439301002-60f2a532c8921a0da6e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 10V, Negative-QTOF | splash10-0k95-3683425069-1bfc354231bb383cc861 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 20V, Negative-QTOF | splash10-004m-0972311014-67a6fd1711efcde2c976 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 40V, Negative-QTOF | splash10-004m-0962201000-be1c8967a3c3d17a89a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 10V, Positive-QTOF | splash10-0zfr-4009000000-0568d6e5c9c109fb1346 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 20V, Positive-QTOF | splash10-0udi-0009000000-545fc7c692e0abcd7966 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 40V, Positive-QTOF | splash10-0udi-0009000000-545fc7c692e0abcd7966 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 10V, Negative-QTOF | splash10-0f6t-6090000000-b6c7b153f85b57431d0b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 20V, Negative-QTOF | splash10-0002-0090000000-59b41aa66498f4767d56 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 40V, Negative-QTOF | splash10-0002-0090000000-8037a8afc84ba87df859 | 2021-09-24 | Wishart Lab | View Spectrum |
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