Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 02:29:08 UTC |
---|
Update Date | 2022-03-07 02:56:46 UTC |
---|
HMDB ID | HMDB0040876 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (R)-Apiumetin |
---|
Description | (R)-Apiumetin 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 (R)-Apiumetin has been detected, but not quantified in, green vegetables. This could make (R)-apiumetin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Apiumetin. |
---|
Structure | CC(=C)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2 InChI=1S/C14H12O4/c1-7(2)10-6-9-5-8-3-4-11(15)18-13(8)12(16)14(9)17-10/h3-5,10,16H,1,6H2,2H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C14H12O4 |
---|
Average Molecular Weight | 244.2427 |
---|
Monoisotopic Molecular Weight | 244.073558872 |
---|
IUPAC Name | 9-hydroxy-2-(prop-1-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one |
---|
Traditional Name | 9-hydroxy-2-(prop-1-en-2-yl)-2H,3H-furo[3,2-g]chromen-7-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=C)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2 |
---|
InChI Identifier | InChI=1S/C14H12O4/c1-7(2)10-6-9-5-8-3-4-11(15)18-13(8)12(16)14(9)17-10/h3-5,10,16H,1,6H2,2H3 |
---|
InChI Key | VIUKEEZPYOJNOJ-UHFFFAOYSA-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
- Coumaran
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 198 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (R)-Apiumetin GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-4390000000-7a586710aa44881be4ae | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-Apiumetin GC-MS (1 TMS) - 70eV, Positive | splash10-00dl-5192000000-8524562b7fd748e20a04 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-Apiumetin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 10V, Positive-QTOF | splash10-0002-0090000000-66d4c3b1e40aaddb47fb | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 20V, Positive-QTOF | splash10-0002-0390000000-2a535e197aed68a0ae2a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 40V, Positive-QTOF | splash10-0uxs-7950000000-e744b9847990696b0358 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 10V, Negative-QTOF | splash10-0006-0290000000-588dbf616f5df75b5777 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 20V, Negative-QTOF | splash10-0006-0490000000-8e2609c91deebb308cee | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 40V, Negative-QTOF | splash10-0595-3910000000-11983c2169398d0b78f8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 10V, Negative-QTOF | splash10-0006-0090000000-c3ceff739ebba19f299c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 20V, Negative-QTOF | splash10-0006-0190000000-bb2f2400c76aeb6164ed | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 40V, Negative-QTOF | splash10-004j-0910000000-0f246f0ffc2700845f64 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 10V, Positive-QTOF | splash10-0002-0090000000-cdc531ec256a40729fd7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 20V, Positive-QTOF | splash10-0002-0190000000-a991a19b9d845ea44b41 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Apiumetin 40V, Positive-QTOF | splash10-004i-0910000000-cab0d21915e75b8fe053 | 2021-09-22 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB020707 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 35015037 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 131752966 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 174260 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|