| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-25 22:35:22 UTC |
|---|
| Update Date | 2016-11-09 01:18:09 UTC |
|---|
| Accession Number | CHEM025755 |
|---|
| Identification |
|---|
| Common Name | Oxypeucedanin hydrate |
|---|
| Class | Small Molecule |
|---|
| Description | Oxypeucedanin hydrate, also known as aviprin, is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Oxypeucedanin hydrate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Oxypeucedanin hydrate can be found in lemon, lime, and parsley, which makes oxypeucedanin hydrate a potential biomarker for the consumption of these food products. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Oxypeucedanin hydric acid | Generator | | Oxypeucadanin hydrate | MeSH | | Oxypeucadanin | MeSH | | Oxypeucedanin | MeSH | | Oxypeucedarin | MeSH | | Oxypeucadanin, (S)-(-)-isomer | MeSH | | Oxypeucadanin, (R)-(+)-isomer | MeSH | | 4-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one | MeSH |
|
|---|
| Chemical Formula | C16H16O6 |
|---|
| Average Molecular Mass | 304.295 g/mol |
|---|
| Monoisotopic Mass | 304.095 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one |
|---|
| Traditional Name | 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
|---|
| SMILES | CC(C)(O)[C@H](O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2 |
|---|
| InChI Identifier | InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1 |
|---|
| InChI Key | PEWFWDOPJISUOK-CYBMUJFWSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Coumarins and derivatives |
|---|
| Sub Class | Furanocoumarins |
|---|
| Direct Parent | Psoralens |
|---|
| Alternative Parents | |
|---|
| Substituents | - Psoralen
- Benzopyran
- 1-benzopyran
- Benzofuran
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Tertiary alcohol
- Furan
- 1,2-diol
- Secondary alcohol
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-1079000000-e046a67d02e4d31c6637 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0k9i-4292000000-536a94cbcec2379720ed | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k9i-9870000000-a66c45f7305114ac483a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1089000000-42c322bece0886a92ae9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0290000000-eae034dad6d3bdea3f4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0910000000-f04b56832526e8ddbeb1 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | FDB004979 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 17536 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
