Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 20:46:30 UTC |
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Update Date | 2021-09-23 20:46:30 UTC |
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HMDB ID | HMDB0302800 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Apigenin 7-di-O-xyloside |
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Description | 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4H-chromen-4-one. |
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Structure | O[C@H]1O[C@@H](O[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C25H26O15/c26-9-3-1-8(2-4-9)13-7-12(28)15-11(27)5-10(6-14(15)37-13)36-23-20(33)17(30)21(34)25(39-23)40-24-19(32)16(29)18(31)22(35)38-24/h1-7,16-27,29-35H/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H26O15 |
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Average Molecular Weight | 566.4649 |
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Monoisotopic Molecular Weight | 566.127170162 |
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IUPAC Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4H-chromen-4-one |
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Traditional Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1O[C@@H](O[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C25H26O15/c26-9-3-1-8(2-4-9)13-7-12(28)15-11(27)5-10(6-14(15)37-13)36-23-20(33)17(30)21(34)25(39-23)40-24-19(32)16(29)18(31)22(35)38-24/h1-7,16-27,29-35H/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25+/m0/s1 |
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InChI Key | AYWNPQYSGVEBBX-DXIOFANKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety 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-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glycoside
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Disaccharide
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Oxane
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Hemiacetal
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Apigenin 7-di-O-xyloside,3TMS,isomer #47 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4878.2 | Semi standard non polar | 33892256 | Apigenin 7-di-O-xyloside,3TMS,isomer #47 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4572.0 | Standard non polar | 33892256 | Apigenin 7-di-O-xyloside,3TMS,isomer #47 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 6630.6 | Standard polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #19 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4745.5 | Semi standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #19 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4557.4 | Standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #19 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 6196.1 | Standard polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #55 | C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O | 4761.0 | Semi standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #55 | C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O | 4560.7 | Standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #55 | C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O | 6180.5 | Standard polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #79 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4715.1 | Semi standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #79 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4564.1 | Standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #79 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 6151.1 | Standard polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #85 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4733.4 | Semi standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #85 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4567.7 | Standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #85 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 6179.7 | Standard polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #88 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4762.3 | Semi standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #88 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4529.3 | Standard non polar | 33892256 | Apigenin 7-di-O-xyloside,4TMS,isomer #88 | C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 6192.3 | Standard polar | 33892256 |
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