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 03:56:44 UTC |
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Update Date | 2021-09-23 03:56:44 UTC |
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HMDB ID | HMDB0301953 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside |
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Description | Trans-p-ferulyl alcohol 4-o-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Trans-p-ferulyl alcohol 4-o-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-p-ferulyl alcohol 4-o-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside can be found in a number of food items such as pepper (c. annuum), red bell pepper, yellow bell pepper, and italian sweet red pepper, which makes trans-p-ferulyl alcohol 4-o-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside a potential biomarker for the consumption of these food products. |
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Structure | COC1=CC(\C=C\CO)=CC=C1O[C@@H]1O[C@H](COC(=O)C(C)CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C20H28O10/c1-11(9-22)19(26)28-10-15-16(23)17(24)18(25)20(30-15)29-13-6-5-12(4-3-7-21)8-14(13)27-2/h3-6,8,11,15-18,20-25H,7,9-10H2,1-2H3/b4-3+/t11?,15-,16-,17+,18-,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O10 |
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Average Molecular Weight | 428.4303 |
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Monoisotopic Molecular Weight | 428.168247116 |
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IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate |
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Traditional Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\CO)=CC=C1O[C@@H]1O[C@H](COC(=O)C(C)CO)[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C20H28O10/c1-11(9-22)19(26)28-10-15-16(23)17(24)18(25)20(30-15)29-13-6-5-12(4-3-7-21)8-14(13)27-2/h3-6,8,11,15-18,20-25H,7,9-10H2,1-2H3/b4-3+/t11?,15-,16-,17+,18-,20-/m1/s1 |
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InChI Key | NUZPXHFCBKVLFX-QCIYUQLOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 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 - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 10V, Positive-QTOF | splash10-03e9-2904500000-43dd1607ea68a4fc7be4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 20V, Positive-QTOF | splash10-03e9-1901000000-e2b5f0f8aafc443fe35f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 40V, Positive-QTOF | splash10-01q0-4900000000-aae3f93d4fd74b27206e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 10V, Negative-QTOF | splash10-0fb9-3912500000-32e5ec1486125e7dc4b8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 20V, Negative-QTOF | splash10-0h09-5901000000-b7ff8a3adc652a9da358 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 40V, Negative-QTOF | splash10-0imi-2900000000-3f3a0fae5f5976ef15d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 10V, Positive-QTOF | splash10-01t9-0203900000-bd3bb6164cdb240118ce | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 20V, Positive-QTOF | splash10-03ea-0942100000-85c0b2b9f0ed12a7690c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 40V, Positive-QTOF | splash10-000t-1900000000-75aa31c1fe7c0143c2ad | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 10V, Negative-QTOF | splash10-00bi-5109400000-fb8ebd00d02dcc614612 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 20V, Negative-QTOF | splash10-024i-2319100000-2622c1a30b33b95e5b78 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 40V, Negative-QTOF | splash10-0550-4912300000-3ca2b6449d625440109f | 2021-10-21 | Wishart Lab | View Spectrum |
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