| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-20 16:18:46 UTC |
|---|
| Update Date | 2016-11-09 01:15:21 UTC |
|---|
| Accession Number | CHEM016197 |
|---|
| Identification |
|---|
| Common Name | 4,4',6-Trimethylangelicin plus ultraviolet A radiation |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 464'-Trimethylangelicin | ChEMBL | | 4,4',6-TMA | MeSH | | 4,4',6-Trimethylangelicin | MeSH | | 4,6,4'-TMA | MeSH | | 4,6,4'-Trimethylangelicin | MeSH |
|
|---|
| Chemical Formula | C14H12O3 |
|---|
| Average Molecular Mass | 228.247 g/mol |
|---|
| Monoisotopic Mass | 228.079 g/mol |
|---|
| CAS Registry Number | 90370-29-9 |
|---|
| IUPAC Name | 4,6,9-trimethyl-2H-furo[2,3-h]chromen-2-one |
|---|
| Traditional Name | angelicin,4,6,4'-trimethyl |
|---|
| SMILES | CC1=COC2=C1C1=C(C=C2C)C(C)=CC(=O)O1 |
|---|
| InChI Identifier | InChI=1S/C14H12O3/c1-7-5-11(15)17-14-10(7)4-8(2)13-12(14)9(3)6-16-13/h4-6H,1-3H3 |
|---|
| InChI Key | ZARUKNQGJBWWBA-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Coumarins and derivatives |
|---|
| Sub Class | Furanocoumarins |
|---|
| Direct Parent | Angular furanocoumarins |
|---|
| Alternative Parents | |
|---|
| Substituents | - Angular furanocoumarin
- Benzopyran
- 1-benzopyran
- Benzofuran
- Pyranone
- Pyran
- Benzenoid
- Furan
- Heteroaromatic compound
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | splash10-004i-0090000000-b1aa31796cd20e01478b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0190000000-13c1b1ee600fb9446624 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06rb-2910000000-630ab415df859ce5bf92 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-f0ff838246bbc6206334 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-729333073a1e4660e4ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000m-1900000000-37fe00590fd3dcc49cdd | 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 | Not Available |
|---|
| 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 | 107731 |
|---|
| Kegg Compound ID | C19538 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
