| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-04-10 10:06:35 UTC |
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| Update date | 2018-04-16 14:22:18 UTC |
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| FoodComEx ID | PC001056 |
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| FoodDB Record | FDB002543 |
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| Chemical Information |
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| Name | Bergaptol |
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| Description | Present in grapefruit and various citrus spp. |
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| CAS Number | 486-60-2 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI | db_source | | 4-hydroxy-7H-furo[3,2-g]chromen-7-one | biospider | | 4-Hydroxypsoralen | db_source | | 5-Hydroxyfuranocoumarin | biospider | | 5-Hydroxypsoralen | biospider | | 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy- (8CI)(9CI) | biospider | | 7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy- | biospider | | PSORALIN, 5-HYDROXY- | biospider |
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| Chemical Formula | C11H6O4 |
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| IUPAC name | 4-hydroxy-7H-furo[3,2-g]chromen-7-one |
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| InChI Identifier | InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H |
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| InChI Key | GIJHDGJRTUSBJR-UHFFFAOYSA-N |
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| Isomeric SMILES | OC1=C2C=CC(=O)OC2=CC2=C1C=CO2 |
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| Average Molecular Weight | 202.165 |
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| Monoisotopic Molecular Weight | 202.026608673 |
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| Chemical Taxonomy |
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| Class | Polyphenols |
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| Family | Furanocoumarins |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Mp 277-278° | DFC |
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| Foods of Origin |
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| Grapefruit |
| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | -18°C |
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| Stability | Not Available |
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| Purity | >98% |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Claudine Manach | INRAE, Human Nutrition, Research Center Clermont-Auvergne-Rhône-Alpes, Clermont-Ferrand, FR, F-63122 | claudine.manach@inra.fr |
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| Commercial Vendors |
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| AKSci | W2772 |
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| Toronto Research Chemicals | B318510 |
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