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 02:58:09 UTC |
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Update Date | 2022-03-07 02:56:57 UTC |
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HMDB ID | HMDB0041299 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | omega-Hydroxymoracin N |
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Description | omega-Hydroxymoracin N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. omega-Hydroxymoracin N has been detected, but not quantified in, fruits. This could make omega-hydroxymoracin N a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on omega-Hydroxymoracin N. |
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Structure | C\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O InChI=1S/C19H18O5/c1-11(10-20)2-3-12-4-13-7-18(24-19(13)9-17(12)23)14-5-15(21)8-16(22)6-14/h2,4-9,20-23H,3,10H2,1H3/b11-2- |
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Synonyms | Value | Source |
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2-(4,5-dichloro-6-oxo-1(6H)-Pyridazinyl)-2-oxoacetamide | HMDB | 5,3',5'-Trihydroxy-6-(4-hydroxy0-3-methyl-2(e)-butenyl)-2-arylbenzofuran | HMDB | W-Hydroxymoracin N | HMDB |
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Chemical Formula | C19H18O5 |
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Average Molecular Weight | 326.3432 |
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Monoisotopic Molecular Weight | 326.115423686 |
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IUPAC Name | 5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol |
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Traditional Name | 5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol |
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CAS Registry Number | 135248-04-3 |
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SMILES | C\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O |
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InChI Identifier | InChI=1S/C19H18O5/c1-11(10-20)2-3-12-4-13-7-18(24-19(13)9-17(12)23)14-5-15(21)8-16(22)6-14/h2,4-9,20-23H,3,10H2,1H3/b11-2- |
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InChI Key | GPKLNIVEGYWQJZ-FUQNDXKWSA-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
- 2-phenylbenzofuran
- Phenylbenzofuran
- Benzofuran
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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 | | Show more...
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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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omega-Hydroxymoracin N,1TMS,isomer #1 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O)=C1)=C2)CO[Si](C)(C)C | 3452.8 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,1TMS,isomer #2 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O[Si](C)(C)C)=C1)=C2)CO | 3397.4 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,1TMS,isomer #3 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O)=CC(O)=C1)=C2)CO | 3366.8 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,2TMS,isomer #1 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O[Si](C)(C)C)=C1)=C2)CO[Si](C)(C)C | 3332.0 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,2TMS,isomer #2 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O)=CC(O)=C1)=C2)CO[Si](C)(C)C | 3316.0 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,2TMS,isomer #3 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)=C2)CO | 3320.5 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,2TMS,isomer #4 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O)=CC(O[Si](C)(C)C)=C1)=C2)CO | 3259.1 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,3TMS,isomer #1 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)=C2)CO[Si](C)(C)C | 3277.8 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,3TMS,isomer #2 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O)=CC(O[Si](C)(C)C)=C1)=C2)CO[Si](C)(C)C | 3212.7 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,3TMS,isomer #3 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)=C2)CO | 3250.2 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,4TMS,isomer #1 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)=C2)CO[Si](C)(C)C | 3274.2 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,1TBDMS,isomer #1 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O)=C1)=C2)CO[Si](C)(C)C(C)(C)C | 3721.8 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,1TBDMS,isomer #2 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO | 3687.7 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,1TBDMS,isomer #3 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O)=CC(O)=C1)=C2)CO | 3667.4 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,2TBDMS,isomer #1 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO[Si](C)(C)C(C)(C)C | 3906.2 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,2TBDMS,isomer #2 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O)=CC(O)=C1)=C2)CO[Si](C)(C)C(C)(C)C | 3871.9 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,2TBDMS,isomer #3 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO | 3860.0 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,2TBDMS,isomer #4 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO | 3811.4 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,3TBDMS,isomer #1 | C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO[Si](C)(C)C(C)(C)C | 4027.0 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,3TBDMS,isomer #2 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO[Si](C)(C)C(C)(C)C | 3989.8 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,3TBDMS,isomer #3 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO | 3970.6 | Semi standard non polar | 33892256 | omega-Hydroxymoracin N,4TBDMS,isomer #1 | C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO[Si](C)(C)C(C)(C)C | 4166.2 | Semi standard non polar | 33892256 |
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Spectra |
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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 - omega-Hydroxymoracin N GC-MS (Non-derivatized) - 70eV, Positive | splash10-052b-2194000000-59c4ea349f000c98c5a1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - omega-Hydroxymoracin N GC-MS (4 TMS) - 70eV, Positive | splash10-0f6t-1100093000-e28a620319eb7cd66373 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - omega-Hydroxymoracin N GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - omega-Hydroxymoracin N 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 - omega-Hydroxymoracin N 10V, Positive-QTOF | splash10-056r-0019000000-e0b16d8916080b4a4331 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 20V, Positive-QTOF | splash10-0a4i-7097000000-c736f0962001766c7105 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 40V, Positive-QTOF | splash10-0k9i-9450000000-6e8185e87b90a85b71e0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 10V, Negative-QTOF | splash10-004i-0009000000-4ddcca73d032fefaa5b7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 20V, Negative-QTOF | splash10-004i-0039000000-e789890da29c1cd0186e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 40V, Negative-QTOF | splash10-0aov-2290000000-0ef670c39fd443476661 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 10V, Negative-QTOF | splash10-0a4i-0009000000-512fd40e00572e19d172 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 20V, Negative-QTOF | splash10-0005-0091000000-333ed3a251ae1e39505c | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 40V, Negative-QTOF | splash10-03dj-0390000000-0ee2a18cd634602c2b30 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 10V, Positive-QTOF | splash10-056r-0039000000-36ac50face35e2f869e5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 20V, Positive-QTOF | splash10-052b-0091000000-1a4e3dab2eb840b08867 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 40V, Positive-QTOF | splash10-0ar1-0090000000-e098abced40ac5ae6345 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB021216 |
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KNApSAcK ID | C00019233 |
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Chemspider ID | 30777552 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131753097 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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