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 21:19:18 UTC |
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Update Date | 2022-03-07 02:54:50 UTC |
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HMDB ID | HMDB0036260 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gladiatoside A2 |
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Description | Gladiatoside A2 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. Gladiatoside A2 has been detected, but not quantified in, pulses. This could make gladiatoside A2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gladiatoside A2. |
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Structure | COC1=C(C=CC=C1)C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3=O)=C2)C1O InChI=1S/C47H56O26/c1-16-28(51)33(56)36(59)44(65-16)64-15-26-31(54)35(58)42(73-45-37(60)34(57)30(53)25(14-48)69-45)47(70-26)72-41-32(55)27-22(50)12-20(13-24(27)68-39(41)18-8-10-19(49)11-9-18)67-46-38(61)40(29(52)17(2)66-46)71-43(62)21-6-4-5-7-23(21)63-3/h4-13,16-17,25-26,28-31,33-38,40,42,44-54,56-61H,14-15H2,1-3H3 |
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Synonyms | Value | Source |
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2-({3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoic acid | HMDB |
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Chemical Formula | C47H56O26 |
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Average Molecular Weight | 1036.9319 |
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Monoisotopic Molecular Weight | 1036.305981964 |
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IUPAC Name | 2-({3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate |
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Traditional Name | 2-({3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C=CC=C1)C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3=O)=C2)C1O |
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InChI Identifier | InChI=1S/C47H56O26/c1-16-28(51)33(56)36(59)44(65-16)64-15-26-31(54)35(58)42(73-45-37(60)34(57)30(53)25(14-48)69-45)47(70-26)72-41-32(55)27-22(50)12-20(13-24(27)68-39(41)18-8-10-19(49)11-9-18)67-46-38(61)40(29(52)17(2)66-46)71-43(62)21-6-4-5-7-23(21)63-3/h4-13,16-17,25-26,28-31,33-38,40,42,44-54,56-61H,14-15H2,1-3H3 |
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InChI Key | QTJCVGUOWJYLGH-UHFFFAOYSA-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 | - Oligosaccharide
- Flavonoid-7-o-glycoside
- Flavonoid-3-o-glycoside
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- O-methoxybenzoic acid or derivatives
- Chromone
- Benzoate ester
- Benzopyran
- 1-benzopyran
- Benzoic acid or derivatives
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Benzoyl
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Oxane
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Polyol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Monocarboxylic acid or derivatives
- Primary alcohol
- 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 | 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 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 - Gladiatoside A2 10V, Positive-QTOF | splash10-0670-6230090670-cd75007bdf4f164284d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 20V, Positive-QTOF | splash10-000i-0160091320-c7bff394df9dfc60ef96 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 40V, Positive-QTOF | splash10-000l-1381090200-c23bb5bf5c72fc57584f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 10V, Negative-QTOF | splash10-0ap0-9800020430-9f2b6f3d8df618d36f2a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 20V, Negative-QTOF | splash10-02vi-4900120110-19c4fb6c073aa9b587f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 40V, Negative-QTOF | splash10-0fbc-3910020000-06f1556653697be2f966 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 10V, Positive-QTOF | splash10-014i-2000090000-c6e14001f0b4e4d7f5f1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 20V, Positive-QTOF | splash10-0150-9000090000-8949299f5dcf5c8ec654 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 40V, Positive-QTOF | splash10-014i-0000090000-20a0ae819efb671c9968 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 10V, Negative-QTOF | splash10-000i-9000000000-949e81f774ea46f886d6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 20V, Negative-QTOF | splash10-000i-9000050000-e1d7e922d38c0d8f896c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gladiatoside A2 40V, Negative-QTOF | splash10-03di-0000090000-4fea5fced14cb3fd592e | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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