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 17:03:00 UTC |
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Update Date | 2021-09-23 17:03:00 UTC |
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HMDB ID | HMDB0302342 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Apigenin 6-C-glucosyl-O-arabinoside |
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Description | 6-[(3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on 6-[(3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one. |
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Structure | OC[C@H]1O[C@@H](OC[C@H]2OC([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C=C2O)[C@@H](O)[C@@H]1O InChI=1S/C26H28O14/c27-7-15-19(31)24(36)26(40-15)37-8-16-20(32)22(34)23(35)25(39-16)18-12(30)6-14-17(21(18)33)11(29)5-13(38-14)9-1-3-10(28)4-2-9/h1-6,15-16,19-20,22-28,30-36H,7-8H2/t15-,16-,19-,20-,22+,23-,24+,25?,26-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H28O14 |
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Average Molecular Weight | 564.4921 |
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Monoisotopic Molecular Weight | 564.147905604 |
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IUPAC Name | 6-[(3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one |
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Traditional Name | 6-[(3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](OC[C@H]2OC([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C=C2O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C26H28O14/c27-7-15-19(31)24(36)26(40-15)37-8-16-20(32)22(34)23(35)25(39-16)18-12(30)6-14-17(21(18)33)11(29)5-13(38-14)9-1-3-10(28)4-2-9/h1-6,15-16,19-20,22-28,30-36H,7-8H2/t15-,16-,19-,20-,22+,23-,24+,25?,26-/m1/s1 |
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InChI Key | FIOWCFBQOIGQDV-NXGDVTQMSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-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 C-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid c-glycoside
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Chromone
- C-glycosyl compound
- 1-benzopyran
- Benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Heteroaromatic compound
- Tetrahydrofuran
- Vinylogous acid
- Secondary alcohol
- Polyol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Primary alcohol
- Alcohol
- Organic oxide
- 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 | | Show more...
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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 6-C-glucosyl-O-arabinoside,4TMS,isomer #65 | C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4643.2 | Semi standard non polar | 33892256 | Apigenin 6-C-glucosyl-O-arabinoside,4TMS,isomer #65 | C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4507.9 | Standard non polar | 33892256 | Apigenin 6-C-glucosyl-O-arabinoside,4TMS,isomer #65 | C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2 | 6162.9 | Standard polar | 33892256 | Apigenin 6-C-glucosyl-O-arabinoside,4TMS,isomer #86 | C[Si](C)(C)OC1=C(C2O[C@H](CO[C@@H]3O[C@H](CO)[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)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4660.2 | Semi standard non polar | 33892256 | Apigenin 6-C-glucosyl-O-arabinoside,4TMS,isomer #86 | C[Si](C)(C)OC1=C(C2O[C@H](CO[C@@H]3O[C@H](CO)[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)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 4575.3 | Standard non polar | 33892256 | Apigenin 6-C-glucosyl-O-arabinoside,4TMS,isomer #86 | C[Si](C)(C)OC1=C(C2O[C@H](CO[C@@H]3O[C@H](CO)[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)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 | 6147.6 | Standard polar | 33892256 |
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