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 23:37:14 UTC |
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Update Date | 2022-03-07 02:55:43 UTC |
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HMDB ID | HMDB0038328 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (S)-Bitalin A 12-glucoside |
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Description | (S)-Bitalin A 12-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond (S)-Bitalin A 12-glucoside has been detected, but not quantified in, several different foods, such as red tea, green tea, teas (Camellia sinensis), herbs and spices, and herbal tea. This could make (S)-bitalin a 12-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Bitalin A 12-glucoside. |
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Structure | CC(=O)C1=CC2=C(OC(C2)C(=C)COC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C19H24O8/c1-9(8-25-19-18(24)17(23)16(22)15(7-20)27-19)14-6-12-5-11(10(2)21)3-4-13(12)26-14/h3-5,14-20,22-24H,1,6-8H2,2H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H24O8 |
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Average Molecular Weight | 380.3891 |
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Monoisotopic Molecular Weight | 380.147117744 |
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IUPAC Name | 1-[2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one |
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Traditional Name | 1-[2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=CC2=C(OC(C2)C(=C)COC2OC(CO)C(O)C(O)C2O)C=C1 |
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InChI Identifier | InChI=1S/C19H24O8/c1-9(8-25-19-18(24)17(23)16(22)15(7-20)27-19)14-6-12-5-11(10(2)21)3-4-13(12)26-14/h3-5,14-20,22-24H,1,6-8H2,2H3 |
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InChI Key | TTWVIHLNMJFBMC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- O-glycosyl compound
- Acetophenone
- Coumaran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Benzenoid
- Monosaccharide
- Oxane
- Ketone
- Secondary alcohol
- Acetal
- Ether
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Primary 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 | 155 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(S)-Bitalin A 12-glucoside,1TMS,isomer #1 | C=C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3224.3 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,1TMS,isomer #2 | C=C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3214.7 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,1TMS,isomer #3 | C=C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3218.4 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,1TMS,isomer #4 | C=C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3211.1 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TMS,isomer #1 | C=C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3199.6 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TMS,isomer #2 | C=C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3207.4 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TMS,isomer #3 | C=C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3190.6 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TMS,isomer #4 | C=C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3187.5 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TMS,isomer #5 | C=C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3191.7 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TMS,isomer #6 | C=C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3208.9 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,3TMS,isomer #1 | C=C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3189.2 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,3TMS,isomer #2 | C=C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3209.7 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,3TMS,isomer #3 | C=C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3193.0 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,3TMS,isomer #4 | C=C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3186.8 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,4TMS,isomer #1 | C=C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3209.2 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,1TBDMS,isomer #1 | C=C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3451.2 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,1TBDMS,isomer #2 | C=C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3452.8 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,1TBDMS,isomer #3 | C=C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3453.4 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,1TBDMS,isomer #4 | C=C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3451.0 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TBDMS,isomer #1 | C=C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3651.8 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TBDMS,isomer #2 | C=C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3651.3 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TBDMS,isomer #3 | C=C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3643.1 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TBDMS,isomer #4 | C=C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3648.6 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TBDMS,isomer #5 | C=C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3656.5 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,2TBDMS,isomer #6 | C=C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3663.4 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,3TBDMS,isomer #1 | C=C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC(C(C)=O)=CC=C2O1 | 3834.7 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,3TBDMS,isomer #2 | C=C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3872.0 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,3TBDMS,isomer #3 | C=C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3839.4 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,3TBDMS,isomer #4 | C=C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 3827.3 | Semi standard non polar | 33892256 | (S)-Bitalin A 12-glucoside,4TBDMS,isomer #1 | C=C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC(C(C)=O)=CC=C2O1 | 4036.5 | 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 - (S)-Bitalin A 12-glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-08mi-9337000000-4cfc53ab5472f1fb83fe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Bitalin A 12-glucoside GC-MS (4 TMS) - 70eV, Positive | splash10-0udi-2121239000-488305f3b19606de17a9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Bitalin A 12-glucoside 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 - (S)-Bitalin A 12-glucoside 10V, Positive-QTOF | splash10-0w30-0379000000-f33ebe0640190ba78298 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 20V, Positive-QTOF | splash10-0udi-0591000000-36f2739b876a10f79e60 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 40V, Positive-QTOF | splash10-0f89-1910000000-034f5ac09fc248953976 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 10V, Negative-QTOF | splash10-004i-2329000000-432a9de6e7feecdcfd95 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 20V, Negative-QTOF | splash10-03fr-4933000000-a8e85fed5b3824cb4b97 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 40V, Negative-QTOF | splash10-05mo-9320000000-b4750a40765d35905932 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 10V, Negative-QTOF | splash10-004i-0109000000-ab224f5d3363091815dc | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 20V, Negative-QTOF | splash10-002b-4944000000-8d13b9939700fee84bdf | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 40V, Negative-QTOF | splash10-0006-6902000000-4a88865ac41e716a0342 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 10V, Positive-QTOF | splash10-001i-0149000000-d3d474c05d26244eb360 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 20V, Positive-QTOF | splash10-0udi-0493000000-2720b2c3d206758502df | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Bitalin A 12-glucoside 40V, Positive-QTOF | splash10-0udi-1960000000-f2f6f1a708e1a13627bf | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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