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 00:22:48 UTC |
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Update Date | 2022-03-07 02:56:02 UTC |
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HMDB ID | HMDB0039027 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Celereoin |
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Description | Celereoin belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Celereoin has been detected, but not quantified in, green vegetables and wild celeries (Apium graveolens). This could make celereoin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Celereoin. |
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Structure | CC(C)(O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3 |
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Synonyms | Value | Source |
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1-(2,4,5-Trimethoxyphenyl)-ethanone | HMDB | 1-(2,4,5-Trimethoxyphenyl)ethan-1-one | HMDB | 1-(2,4,5-Trimethoxyphenyl)ethanone | HMDB | 1-Asarylethanone | HMDB | 2',4',5'-Trimethoxy-acetophenone | HMDB | 2',4',5'-Trimethoxyacetophenone | HMDB | 2,4,5-Trimethoxyacetophenone | HMDB | 5-Hydroxymarmesin | HMDB |
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Chemical Formula | C14H14O5 |
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Average Molecular Weight | 262.258 |
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Monoisotopic Molecular Weight | 262.084123558 |
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IUPAC Name | 4-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one |
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Traditional Name | 4-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one |
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CAS Registry Number | 74560-02-4 |
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SMILES | CC(C)(O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O |
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InChI Identifier | InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3 |
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InChI Key | WCBFKVBQHXJRCX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Furanocoumarins |
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Direct Parent | Psoralens |
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Alternative Parents | |
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Substituents | - Psoralen
- Benzopyran
- 1-benzopyran
- Coumaran
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Tertiary alcohol
- Lactone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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 | Solid |
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Experimental Molecular Properties | |
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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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Celereoin,1TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1 | 2524.4 | Semi standard non polar | 33892256 | Celereoin,1TMS,isomer #2 | CC(C)(O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1 | 2571.3 | Semi standard non polar | 33892256 | Celereoin,2TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1 | 2632.1 | Semi standard non polar | 33892256 | Celereoin,1TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1 | 2777.3 | Semi standard non polar | 33892256 | Celereoin,1TBDMS,isomer #2 | CC(C)(O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1 | 2790.0 | Semi standard non polar | 33892256 | Celereoin,2TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1 | 3055.8 | 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 - Celereoin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-8390000000-0d368edb47f54199601f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Celereoin GC-MS (2 TMS) - 70eV, Positive | splash10-00al-9418000000-369a8f008842cb6b60b9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Celereoin 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 - Celereoin 10V, Positive-QTOF | splash10-03dj-0090000000-856c3e200475988c81c2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 20V, Positive-QTOF | splash10-01ot-1090000000-1be8bc870cc5ff93355f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 40V, Positive-QTOF | splash10-004i-5970000000-aadfc649234b1edfad26 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 10V, Negative-QTOF | splash10-03di-0090000000-d5f71e182464a3772a35 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 20V, Negative-QTOF | splash10-03dl-0190000000-8c3055082f160235ee60 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 40V, Negative-QTOF | splash10-05r3-0930000000-307d9ae267234b261755 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 10V, Positive-QTOF | splash10-03di-0090000000-5aedf9fb0129d2d1c576 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 20V, Positive-QTOF | splash10-03di-0090000000-0166c16a3a42eef1f298 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 40V, Positive-QTOF | splash10-0690-1940000000-0638cde20fc3c46fde22 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 10V, Negative-QTOF | splash10-03di-0090000000-c1ac19897ed0230c8467 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 20V, Negative-QTOF | splash10-03di-0190000000-5bbe64bbe6ecf26c87c8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Celereoin 40V, Negative-QTOF | splash10-00c9-0920000000-e35d8fcc0910a738c5f1 | 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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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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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 | FDB018523 |
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KNApSAcK ID | C00053922 |
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Chemspider ID | 4474993 |
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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 | 5315768 |
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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 | rw1873651 |
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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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