Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:34:55 UTC |
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Update Date | 2022-03-07 02:55:42 UTC |
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HMDB ID | HMDB0038297 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] |
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Description | Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]. |
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Structure | OC1C(OC2C(O)C(OC(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C=C4)OC(C(O)C3O)C(O)=O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)=O)OC(C(O)C1O)C(O)=O InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+ |
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Synonyms | Value | Source |
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6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate | HMDB |
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Chemical Formula | C42H40O25 |
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Average Molecular Weight | 944.752 |
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Monoisotopic Molecular Weight | 944.18586683 |
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IUPAC Name | 6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | 6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1C(OC2C(O)C(OC(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C=C4)OC(C(O)C3O)C(O)=O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)=O)OC(C(O)C1O)C(O)=O |
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InChI Identifier | InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+ |
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InChI Key | XBLARMNPRFOJOC-XCVCLJGOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. |
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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-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-4p-o-glucuronide
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Benzopyran
- Methoxyphenol
- Tricarboxylic acid or derivatives
- Styrene
- Phenol ether
- Anisole
- Phenoxy compound
- Methoxybenzene
- Beta-hydroxy acid
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Monocyclic benzene moiety
- Pyran
- Oxane
- Benzenoid
- Fatty acyl
- Hydroxy acid
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous acid
- Enoate ester
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Carboxylic acid
- Oxacycle
- Acetal
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- 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 | 203 - 204 °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 - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF | splash10-00fs-0370901706-387c2309bb65560d0239 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF | splash10-00di-0290401200-e8cbd8ded11b5698f41d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF | splash10-00di-0391301010-91f19b23dfd875503df2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF | splash10-02vm-0761811985-c0c092f10ffbd6e7ff16 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF | splash10-02t9-0971500312-ebe3896c2c003b4a91f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF | splash10-02ta-0951200000-5b63d3d68501347697da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF | splash10-014l-0090000006-173ca2d19db1b537eff7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF | splash10-014i-0090000000-0f9cf513153f5787dba6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF | splash10-014i-0090000000-74726919fa50baee1637 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF | splash10-00dj-0090000004-031f3ddfcbc79c849ca6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF | splash10-00di-0090000000-60b322ff74af8a765580 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF | splash10-00di-0090000000-60b322ff74af8a765580 | 2021-09-24 | Wishart Lab | View Spectrum |
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