| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-04-10 11:09:12 UTC |
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| Update date | 2018-04-16 14:29:04 UTC |
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| FoodComEx ID | PC001059 |
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| FoodDB Record | FDB014432 |
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| Chemical Information |
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| Name | Cafestol |
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| Description | Cafestol is a diterpene molecule present in coffee. Has hypercholesterolaemic activity. |
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| CAS Number | 469-83-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Cafesterol | db_source | | Coffeol | db_source |
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| Chemical Formula | C20H28O3 |
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| IUPAC name | 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-17-ol |
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| InChI Identifier | InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3 |
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| InChI Key | DNJVYWXIDISQRD-UHFFFAOYSA-N |
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| Isomeric SMILES | CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(O)(CO)C3 |
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| Average Molecular Weight | 316.4345 |
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| Monoisotopic Molecular Weight | 316.203844762 |
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| Chemical Taxonomy |
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| Class | Terpenoids |
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| Family | Diterpenoids |
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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 160-162° dec. | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| 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 | 4°C |
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| Stability | Not Available |
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| Purity | unknown |
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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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| Cayman Chemical | 13999 |
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| Toronto Research Chemicals | C079900 |
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