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 17:33:57 UTC |
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Update Date | 2022-03-07 02:52:23 UTC |
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HMDB ID | HMDB0029979 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone |
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Description | 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone. |
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Structure | COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O InChI=1S/C20H20O8/c1-23-13-7-6-10-16(22)20(27-5)18(28-17(10)19(13)26-4)11-8-14(24-2)15(25-3)9-12(11)21/h6-9,21H,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H20O8 |
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Average Molecular Weight | 388.368 |
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Monoisotopic Molecular Weight | 388.115817616 |
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IUPAC Name | 2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one |
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Traditional Name | 2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxychromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O |
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InChI Identifier | InChI=1S/C20H20O8/c1-23-13-7-6-10-16(22)20(27-5)18(28-17(10)19(13)26-4)11-8-14(24-2)15(25-3)9-12(11)21/h6-9,21H,1-5H3 |
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InChI Key | ILFIBHRYVRDHNZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the 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 | O-methylated flavonoids |
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Direct Parent | 8-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 8-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- 3-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- Flavone
- 3-methoxychromone
- Chromone
- Methoxyphenol
- Benzopyran
- 1-benzopyran
- Dimethoxybenzene
- O-dimethoxybenzene
- 4-alkoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 183.5 - 184 °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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone | COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O | 4771.8 | Standard polar | 33892256 | 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone | COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O | 3268.3 | Standard non polar | 33892256 | 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone | COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O | 3218.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone,1TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C(C2=C(OC)C(=O)C3=CC=C(OC)C(OC)=C3O2)C=C1OC | 3150.5 | Semi standard non polar | 33892256 | 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone,1TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C2=C(OC)C(=O)C3=CC=C(OC)C(OC)=C3O2)C=C1OC | 3368.3 | Semi standard non polar | 33892256 |
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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 - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bt9-0209000000-f1171c37f400e57cf344 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone GC-MS (1 TMS) - 70eV, Positive | splash10-006t-1201900000-b7a1647ffc6f12ccb798 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 10V, Positive-QTOF | splash10-000i-0009000000-9cc860f3acb870cbb3bd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 20V, Positive-QTOF | splash10-000i-0009000000-3ba65997bb9df7f1dff1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 40V, Positive-QTOF | splash10-0uec-1329000000-bd16a075ec3e4a2d9e7f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 10V, Negative-QTOF | splash10-000i-0009000000-e0a14c84460de6a6825e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 20V, Negative-QTOF | splash10-000i-0009000000-0a95246b9b5c9d057981 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 40V, Negative-QTOF | splash10-000l-1494000000-e6f14201252a0d5a63a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 10V, Negative-QTOF | splash10-000i-0009000000-dedcd256409ec9978a4b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 20V, Negative-QTOF | splash10-000i-0209000000-b16f05dab48c4b00fca9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 40V, Negative-QTOF | splash10-02vr-1903000000-02eb4e159a1570d01f1b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 10V, Positive-QTOF | splash10-000i-0009000000-ede85f82b500aeed4a15 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 20V, Positive-QTOF | splash10-000i-0009000000-a5ca7b48da71a42d74b8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone 40V, Positive-QTOF | splash10-00m0-2915000000-e8b7c3483a95881ca91d | 2021-09-22 | Wishart Lab | View Spectrum |
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