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 17:53:14 UTC |
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Update Date | 2022-03-07 02:53:33 UTC |
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HMDB ID | HMDB0033013 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isohopeaphenol |
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Description | Isohopeaphenol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Isohopeaphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, isohopeaphenol has been detected, but not quantified in, alcoholic beverages and fruits. This could make isohopeaphenol a potential biomarker for the consumption of these foods. |
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Structure | OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H |
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Synonyms | Value | Source |
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Hopeaphenol | MeSH |
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Chemical Formula | C56H42O12 |
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Average Molecular Weight | 906.9255 |
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Monoisotopic Molecular Weight | 906.267626808 |
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IUPAC Name | 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol |
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Traditional Name | 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H |
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InChI Key | YQQUILZPDYJDQJ-UHFFFAOYSA-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
- 4-prenylated 2-arybenzofuran
- Linear 1,7-diphenylheptane skeleton
- Dibenzocycloheptene
- Coumaran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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 - Isohopeaphenol 10V, Positive-QTOF | splash10-0a4i-0000000129-4ddceee33066047dfc2a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF | splash10-0pb9-0100200193-27974a02ddf7189c5f0b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF | splash10-0a6r-0000009240-9911b63b57fdfc48e0e8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Positive-QTOF | splash10-0a4i-0000000129-4ddceee33066047dfc2a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF | splash10-0pb9-0100200193-27974a02ddf7189c5f0b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF | splash10-0a6r-0000009240-9911b63b57fdfc48e0e8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Positive-QTOF | splash10-0a4i-0000000129-4ddceee33066047dfc2a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF | splash10-0pb9-0100200193-27974a02ddf7189c5f0b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF | splash10-0a6r-0000009240-9911b63b57fdfc48e0e8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Positive-QTOF | splash10-0a4i-0000000129-4ddceee33066047dfc2a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF | splash10-0pb9-0100200193-27974a02ddf7189c5f0b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF | splash10-0a6r-0000009240-9911b63b57fdfc48e0e8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Positive-QTOF | splash10-0a4i-0000000129-4ddceee33066047dfc2a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF | splash10-0pb9-0100200193-27974a02ddf7189c5f0b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF | splash10-0a6r-0000009240-9911b63b57fdfc48e0e8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Negative-QTOF | splash10-0a4i-0000000009-75cc713c0df0d27c814f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Negative-QTOF | splash10-0a4i-0000100039-c847623545c77021c4d1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Negative-QTOF | splash10-000f-6000200290-07361bdc882f1ab091fd | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Negative-QTOF | splash10-0a4i-0000000009-75cc713c0df0d27c814f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Negative-QTOF | splash10-0a4i-0000100039-c847623545c77021c4d1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Negative-QTOF | splash10-000f-6000200290-07361bdc882f1ab091fd | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Negative-QTOF | splash10-0a4i-0000000009-75cc713c0df0d27c814f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Negative-QTOF | splash10-0a4i-0000100039-c847623545c77021c4d1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Negative-QTOF | splash10-000f-6000200290-07361bdc882f1ab091fd | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Negative-QTOF | splash10-0a4i-0000000009-75cc713c0df0d27c814f | 2015-04-25 | Wishart Lab | View Spectrum |
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