| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2018-04-10 10:05:51 UTC |
|---|
| Update date | 2018-04-16 14:20:36 UTC |
|---|
| FoodComEx ID | PC001055 |
|---|
| FoodDB Record | FDB002542 |
|---|
| Chemical Information |
|---|
| Name | Bergapten |
|---|
| Description | Major constit. of bergamot oil (Citrus bergamia). Present in celery, esp. the outer leaves, and other common grocery vegetables, Citrus fruit, and earl grey tea. Implicated in photodermatitis among grocery workers. |
|---|
| CAS Number | 484-20-8 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one | biospider | | 4-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one | ChEBI | | 4-Methoxy-7H-furo[3,2-g]benzopyran-7-one | db_source | | 4-Methoxy-7H-furo[3,2-g]chromen-7-one | biospider | | 4-Methoxy-furo[3,2-g]chromen-7-one | biospider | | 4-Methoxyfuro[3,2-g]benzopyrane-7-one | biospider | | 5-Methoxy psoralen | biospider | | 5-Methoxy-6,7-furanocoumarin | biospider | | 5-Methoxyfuranocoumarin | biospider | | 5-Methoxypsoralen | ChEBI | | 5-Methoxypsoralen (obsol.) | db_source | | 5-Methoxypsoralene | ChEBI | | 5-MOP | biospider | | 6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone | biospider | | 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy- | biospider | | 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy- | biospider | | Bergaptan | biospider | | Bergapten | db_source | | Bergaptene | biospider | | Heraclin | db_source | | Majudin | db_source | | O-methylbergaptol | biospider | | Pentaderm | biospider | | Psoraderm | biospider |
|
|---|
| Chemical Formula | C12H8O4 |
|---|
| IUPAC name | 4-methoxy-7H-furo[3,2-g]chromen-7-one |
|---|
| InChI Identifier | InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 |
|---|
| InChI Key | BGEBZHIAGXMEMV-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 |
|---|
| Average Molecular Weight | 216.192 |
|---|
| Monoisotopic Molecular Weight | 216.042258738 |
|---|
| Chemical Taxonomy |
|---|
| Class | Polyphenols |
|---|
| Family | Furanocoumarins |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Melting Point | Mp 188° | DFC |
|---|
|
| Foods of Origin |
|---|
| Celery, Earl grey tea, grapefruit, lime, parsnip... |
| Production Data |
|---|
| Production Method | commercial |
|---|
| Production Method Reference | Not Available |
|---|
| Production Method Reference File | Not Available |
|---|
| Quantity Available | 1 to 5 mg |
|---|
| Delivery Time | 2 weeks |
|---|
| Storage Form | powder |
|---|
| Storage Conditions | Not Available |
|---|
| Stability | Not Available |
|---|
| Purity | unknown |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | Not Available |
|---|
| Provider Information |
|---|
| Contact Name | Contact Institution | Contact Email |
|---|
| Claudine Manach | INRAE, Human Nutrition, Research Center Clermont-Auvergne-Rhône-Alpes, Clermont-Ferrand, FR, F-63122 | claudine.manach@inra.fr |
|
| Commercial Vendors |
|---|
| AKSci | V0122 |
|---|
| Toronto Research Chemicals | B318500 |
|---|
