Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:31:41 UTC |
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Update Date | 2022-03-07 02:56:25 UTC |
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HMDB ID | HMDB0039973 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4',4''-Dihydroxyanigorootin |
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Description | 4',4''-Dihydroxyanigorootin belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. 4',4''-Dihydroxyanigorootin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4',4''-dihydroxyanigorootin has been detected, but not quantified in, fruits. This could make 4',4''-dihydroxyanigorootin a potential biomarker for the consumption of these foods. |
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Structure | OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1 InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H |
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Synonyms | Not Available |
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Chemical Formula | C38H22O8 |
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Average Molecular Weight | 606.5765 |
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Monoisotopic Molecular Weight | 606.13146768 |
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IUPAC Name | 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione |
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Traditional Name | 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H |
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InChI Key | MQHLUOTXEDJGPU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavans |
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Direct Parent | Isoflavans |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4',4''-Dihydroxyanigorootin,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1 | 6187.6 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,1TMS,isomer #2 | C[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54 | 6245.0 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1 | 6031.3 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O[Si](C)(C)C)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1 | 6015.4 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1 | 6032.2 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,2TMS,isomer #4 | C[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O[Si](C)(C)C)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54 | 6073.7 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O[Si](C)(C)C)C=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1 | 5846.0 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1 | 5836.3 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C)OC3=CC=C6C=CC(C7=CC=C(O[Si](C)(C)C)C=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1 | 5699.5 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1 | 6329.7 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54 | 6414.8 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C(C)(C)C)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1 | 6394.5 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O[Si](C)(C)C(C)(C)C)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1 | 6419.7 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O[Si](C)(C)C(C)(C)C)(O4)C(C3=C76)C52)C=C1 | 6396.8 | Semi standard non polar | 33892256 | 4',4''-Dihydroxyanigorootin,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O[Si](C)(C)C(C)(C)C)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54 | 6417.0 | 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 - 4',4''-Dihydroxyanigorootin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-1000093000-db5979f4254be0d85fb5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (1 TMS) - 70eV, Positive | splash10-03k9-3000009000-56e80a8c8713bcaea2fb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TMS_4_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4',4''-Dihydroxyanigorootin GC-MS ("4',4''-Dihydroxyanigorootin,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-20 | 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 - 4',4''-Dihydroxyanigorootin 10V, Positive-QTOF | splash10-0a4i-0000019000-904f2d5ab960b893f353 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 20V, Positive-QTOF | splash10-0a4i-0000098000-29f0b576f1733c8fcf92 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 40V, Positive-QTOF | splash10-03g0-0000090000-24768e04cdce5fec7bbd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 10V, Negative-QTOF | splash10-0a4i-0000009000-8bfc3939d91bf1a553ef | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 20V, Negative-QTOF | splash10-0a4i-0000029000-9e8c32fd3aa1abd9f638 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 40V, Negative-QTOF | splash10-0570-0000091000-6f9e0cd5bed93a5e0bc8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 10V, Positive-QTOF | splash10-0a4i-0000019000-42af41fbbd125520ec41 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 20V, Positive-QTOF | splash10-0a4r-0000059000-a05bf2afc061947a030c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 40V, Positive-QTOF | splash10-056r-0000093000-014864d020df514114b0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 10V, Negative-QTOF | splash10-0a4i-0000009000-432ccaff1d1a24e1d64d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 20V, Negative-QTOF | splash10-0a4i-0000009000-39e481a476e2ee089b22 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4',4''-Dihydroxyanigorootin 40V, Negative-QTOF | splash10-0k9i-0000094000-ab53e40378944ed6c34c | 2021-09-23 | Wishart Lab | View Spectrum |
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