| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:40 UTC |
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| Update date | 2019-11-26 03:20:19 UTC |
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| Primary ID | FDB021392 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 11-Methylgerberinol |
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| Description | 11-Methylgerberinol 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. 11-Methylgerberinol has been detected, but not quantified in, fruits. This could make 11-methylgerberinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 11-Methylgerberinol. |
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| CAS Number | 173559-76-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3,3'-Ethylidenebis(4-hydroxy-5-methyl-2H-1-benzopyran-2-one) | HMDB |
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| Predicted Properties | |
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| Chemical Formula | C22H18O6 |
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| IUPAC name | 4-hydroxy-3-[1-(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)ethyl]-5-methyl-2H-chromen-2-one |
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| InChI Identifier | InChI=1S/C22H18O6/c1-10-6-4-8-13-15(10)19(23)17(21(25)27-13)12(3)18-20(24)16-11(2)7-5-9-14(16)28-22(18)26/h4-9,12,23-24H,1-3H3 |
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| InChI Key | DVOGDIBWOOVRGI-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C1=C(O)C2=C(C)C=CC=C2OC1=O)C1=C(O)C2=C(C)C=CC=C2OC1=O |
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| Average Molecular Weight | 378.3747 |
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| Monoisotopic Molecular Weight | 378.110338308 |
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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: Biological location: Source: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 69.83%; H 4.79%; O 25.37% | DFC |
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| Melting Point | Mp 218° (210-217°) | DFC |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | 320 (e 13200) (EtOH) | DFC |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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 | 11-Methylgerberinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ik9-0219000000-b18910a095d27ef71bd2 | Spectrum | | Predicted GC-MS | 11-Methylgerberinol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-3530890000-eeccf8a8822a84a229c9 | Spectrum | | Predicted GC-MS | 11-Methylgerberinol, 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 | splash10-004i-0009000000-ab866a79ac6c4dcce443 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0029000000-bcf09a211144b2e98353 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-3912000000-b7d5e1d1f5d9e630c8f6 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-b831538be17e40f9af85 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0409000000-cd4ffb3bb34052c92da5 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-1913000000-95d9fec258c4a49df317 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-d2a2ec1e041cd507613b | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0916000000-ce6a95cf2532eb1fbc61 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-2930000000-f4d72761a9707c3f790a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0029000000-e8af0cb8cf3a2fb4762b | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0109000000-610bc18409e61a00d768 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0apl-3901000000-2a29f5afe0f1afbfb308 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 30777568 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | HMDB41441 |
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| CRC / DFC (Dictionary of Food Compounds) ID | NSF89-M:NSF89-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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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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