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 18:30:12 UTC |
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Update Date | 2022-03-07 02:53:50 UTC |
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HMDB ID | HMDB0033743 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Neodunol |
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Description | Neodunol belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, neodunol is considered to be a flavonoid lipid molecule. Neodunol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, neodunol has been detected, but not quantified in, jicama and pulses. This could make neodunol a potential biomarker for the consumption of these foods. |
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Structure | OC1=CC2=C(C=C1)C1COC3=C(C=C4C=COC4=C3)C1O2 InChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,13,17-18H,8H2 |
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Synonyms | Value | Source |
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6a,11a-Dihydro-6H-benzofuro[3,2-c]furo[3,2-g][1]benzopyran-9-ol, 9ci | HMDB |
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Chemical Formula | C17H12O4 |
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Average Molecular Weight | 280.2748 |
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Monoisotopic Molecular Weight | 280.073558872 |
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IUPAC Name | 7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol |
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Traditional Name | 7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol |
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CAS Registry Number | 53766-53-3 |
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SMILES | OC1=CC2=C(C=C1)C1COC3=C(C=C4C=COC4=C3)C1O2 |
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InChI Identifier | InChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,13,17-18H,8H2 |
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InChI Key | UUDOMPYHVUEXEE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
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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 | Furanoisoflavonoids |
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Direct Parent | Pterocarpans |
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Alternative Parents | |
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Substituents | - Isoflavanol
- Pterocarpan
- Isoflavan
- Chromane
- Benzopyran
- 1-benzopyran
- Coumaran
- Benzofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Furan
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | |
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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 | 170.5 - 171.5 °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 IndicesUnderivatizedDerivatized |
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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 - Neodunol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f89-1490000000-8247d26e9168b947f6b5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neodunol GC-MS (1 TMS) - 70eV, Positive | splash10-00dr-9358000000-0bfb18200eed8aa015a5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neodunol 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 - Neodunol 10V, Positive-QTOF | splash10-001i-0090000000-0686dbb3a9220d4984da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 20V, Positive-QTOF | splash10-001i-0090000000-5483914fffdb8e80a517 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 40V, Positive-QTOF | splash10-014i-9520000000-9e3afbeb33dd22a0afad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 10V, Negative-QTOF | splash10-004i-0090000000-46733689cc566dc9ea6f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 20V, Negative-QTOF | splash10-004i-0090000000-18e5e3ee46ee8c2879e7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 40V, Negative-QTOF | splash10-03ka-1290000000-dff0680a87806b572f0c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 10V, Positive-QTOF | splash10-001i-0090000000-222f9df056e144c27fbe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 20V, Positive-QTOF | splash10-001i-0090000000-222f9df056e144c27fbe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 40V, Positive-QTOF | splash10-001j-2590000000-deb16d04d7ff87dbbe50 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 10V, Negative-QTOF | splash10-004i-0090000000-e7bff69121635cb2fca7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 20V, Negative-QTOF | splash10-004i-0090000000-e7bff69121635cb2fca7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neodunol 40V, Negative-QTOF | splash10-004i-0190000000-8598f740cf3432beea3a | 2021-09-24 | Wishart Lab | View Spectrum |
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