Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:35 UTC |
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Update date | 2019-11-26 03:04:49 UTC |
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Primary ID | FDB011328 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Gerberinol |
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Description | Gerberinol belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton. Gerberinol has been detected, but not quantified in, fruits. This could make gerberinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gerberinol. |
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CAS Number | 84153-78-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H16O6 |
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IUPAC name | 4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one |
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InChI Identifier | InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3 |
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InChI Key | JUCUEMBIORWHSB-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=C2C(O)=C(CC3=C(O)C4=C(C)C=CC=C4OC3=O)C(=O)OC2=CC=C1 |
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Average Molecular Weight | 364.3481 |
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Monoisotopic Molecular Weight | 364.094688244 |
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Classification |
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Description | Belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton. |
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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 | Hydroxycoumarins |
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Direct Parent | 4-hydroxycoumarins |
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Alternative Parents | |
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Substituents | - 4-hydroxycoumarin
- Benzopyran
- 1-benzopyran
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Gerberinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-0409000000-297bb17bc79ed3cb4268 | Spectrum | Predicted GC-MS | Gerberinol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0596-3520900000-32bb4b5dd042df022470 | Spectrum | Predicted GC-MS | Gerberinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0109000000-47ea59f0bbe442e7ed12 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-0709000000-b89f2d986412211a96f1 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-2911000000-0dec0fc632ac9fa227ef | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0109000000-7ef6a203edfe0495570f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0905000000-53eded26ddcef79eba9b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2912000000-284cfe20c13a701760cf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0009000000-cae28d8ce1701ad1ef1c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0170-0809000000-aabadae31d1a0ed01830 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-8595000000-41102c906841c9dfdacf | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-5f2291b852f2272a99e2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0109000000-27b8bb3b6c64ae451066 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-0921000000-ccfff7728936d3a1917f | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30776991 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 54714260 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33304 |
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CRC / DFC (Dictionary of Food Compounds) ID | GMZ82-M:GMZ82-M |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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