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 06:15:20 UTC |
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Update Date | 2021-09-23 06:15:20 UTC |
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HMDB ID | HMDB0302070 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Lappaol D |
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Description | Lappaol d is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. Lappaol d is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lappaol d can be found in burdock, which makes lappaol d a potential biomarker for the consumption of this food product. |
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Structure | COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC2=C1O[C@@H]([C@H]2CO)C1=CC(OC)=C(O)C=C1 InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H32O9 |
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Average Molecular Weight | 536.5697 |
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Monoisotopic Molecular Weight | 536.204632622 |
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IUPAC Name | (3R,4R)-4-{[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
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Traditional Name | (3R,4R)-4-{[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC2=C1O[C@@H]([C@H]2CO)C1=CC(OC)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1 |
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InChI Key | PYLYQTVVQXPBIJ-OUZJQUPYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Dibenzylbutyrolactone
- Lignan lactone
- Tetrahydrofuran lignan
- 9,9p-epoxylignan
- Furanoid lignan
- Norlignan skeleton
- Neolignan skeleton
- Methoxyphenol
- Coumaran
- Benzofuran
- Methoxybenzene
- Phenoxy compound
- Anisole
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Gamma butyrolactone
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Primary alcohol
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | 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 - Lappaol D 10V, Positive-QTOF | splash10-00kr-0003290000-742ec8a7034acea94f43 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 20V, Positive-QTOF | splash10-00kr-0339760000-e4f8621120d527af08bf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 40V, Positive-QTOF | splash10-0ufr-0901000000-ce7da13e2385ce5b1d6e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 10V, Negative-QTOF | splash10-000i-0000090000-8424fc7c6457ea442f7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 20V, Negative-QTOF | splash10-00kr-0102790000-b640934d15897ef3c9f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 40V, Negative-QTOF | splash10-009i-0212930000-e134d447434448162274 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 10V, Positive-QTOF | splash10-000i-0400290000-b3a90e52b4691b3cbe16 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 20V, Positive-QTOF | splash10-0a4r-1900130000-edbf2325a2dc31874c06 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 40V, Positive-QTOF | splash10-05n3-3523920000-889e4e5745c50dc1862e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 10V, Negative-QTOF | splash10-000i-0000090000-6375bcd31d9df5a121f6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 20V, Negative-QTOF | splash10-00kr-0101590000-cf02983969f53089f3ee | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lappaol D 40V, Negative-QTOF | splash10-0012-0529180000-9d3f2728becdeb609147 | 2021-10-21 | Wishart Lab | View Spectrum |
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