Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:10:09 UTC |
---|
Update date | 2019-11-26 03:06:43 UTC |
---|
Primary ID | FDB012404 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Osthenol |
---|
Description | Osthenol belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Osthenol has been detected, but not quantified in, several different foods, such as angelicas (Angelica keiskei), fennels (Foeniculum vulgare), green vegetables, and wild celeries (Apium graveolens). This could make osthenol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Osthenol. |
---|
CAS Number | 484-14-0 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
7-Hydroxy-8-(3-methyl-but-2-enyl)coumarin | ChEBI | 7-Hydroxy-8-prenylcoumarin | ChEBI | 8-(3-Methylbut-2-en-1-yl)umbelliferone | ChEBI | 8-Prenylumbelliferone | ChEBI | 7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one | HMDB | 7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9ci | HMDB | 2H-1-Benzopyran-2-one, 7-hydroxy-8-(3-methyl-2-butenyl)- | biospider | 7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI | db_source |
|
---|
Predicted Properties | |
---|
Chemical Formula | C14H14O3 |
---|
IUPAC name | 7-hydroxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one |
---|
InChI Identifier | InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3 |
---|
InChI Key | RAKJVIPCCGXHHS-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)=CCC1=C(O)C=CC2=C1OC(=O)C=C2 |
---|
Average Molecular Weight | 230.2592 |
---|
Monoisotopic Molecular Weight | 230.094294314 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Coumarins and derivatives |
---|
Sub Class | Hydroxycoumarins |
---|
Direct Parent | 7-hydroxycoumarins |
---|
Alternative Parents | |
---|
Substituents | - 7-hydroxycoumarin
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 73.03%; H 6.13%; O 20.84% | DFC |
---|
Melting Point | Mp 124-125° | DFC |
---|
Boiling Point | Bp0.1 160-169° | DFC |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Osthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udu-3970000000-cbf063b17a9b1ff28fdf | Spectrum | Predicted GC-MS | Osthenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0abl-4090000000-75a6447476e3afd4a43f | Spectrum | Predicted GC-MS | Osthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Osthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
MS/MS | LC-MS/MS Spectrum - , positive | splash10-004i-1900000000-13a982a68db0b067c3ad | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0290000000-fe23cb680c0e7dd31c49 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00o0-3950000000-265a49635935bcc77eb5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01e9-5900000000-3c86d1a1a031d6b9fd55 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0290000000-0129cc47e1148c003a70 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0690000000-5e2cd8fffc743828ac3a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-2910000000-24094198ef8b3c6f54f3 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-003r-0790000000-cecbb981baa3d40e1eba | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-6945bc6ebaeea9278986 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001j-0900000000-736ee822dbb9d1410fd7 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-3b9ecf594e3ba8c418c2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0290000000-6377690d47ed40e1bdf0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lr-2900000000-3dda8af619d96c95b398 | Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 4478430 |
---|
ChEMBL ID | CHEMBL350475 |
---|
KEGG Compound ID | C18080 |
---|
Pubchem Compound ID | 5320318 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB34130 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | HGS93-C:HGS93-C |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | OSTHENOL |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00030900 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|