Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:05:37 UTC |
---|
Update date | 2020-02-24 19:10:40 UTC |
---|
Primary ID | FDB002998 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Adipostatin A |
---|
Description | Adipostatin A, also known as PDR or cardol, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Adipostatin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Adipostatin A is found, on average, in the highest concentration within a few different foods, such as ryes, hard wheats, and common wheats and in a lower concentration in barley. Adipostatin A has also been detected, but not quantified in, several different foods, such as ginkgo nuts, cereals and cereal products, amaranths, mango, and millets. This could make adipostatin a a potential biomarker for the consumption of these foods. |
---|
CAS Number | 3158-56-3 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
5-N-Pentadecylresorcinol | ChEBI | 5-Pentadecylresorcinol | ChEBI | PDR | ChEBI | Cardol | Kegg | 5-Pentadecyl-1,3-benzenediol | HMDB | 5-Pentadecyl-resorcinol | HMDB | 5-Pentadecylbenzene-1,3-diol | HMDB | Adipostatin a | ChEBI | 1,3-Benzenediol, 5-pentadecyl- | biospider | Adipostatin A | db_source | Resorcinol, 5-pentadecyl- | biospider |
|
---|
Predicted Properties | |
---|
Chemical Formula | C21H36O2 |
---|
IUPAC name | 5-pentadecylbenzene-1,3-diol |
---|
InChI Identifier | InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 |
---|
InChI Key | KVVSCMOUFCNCGX-UHFFFAOYSA-N |
---|
Isomeric SMILES | CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 |
---|
Average Molecular Weight | 320.5093 |
---|
Monoisotopic Molecular Weight | 320.271530396 |
---|
Classification |
---|
Description | belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenols |
---|
Sub Class | Benzenediols |
---|
Direct Parent | Resorcinols |
---|
Alternative Parents | |
---|
Substituents | - Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Foods | Grains: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 78.70%; H 11.32%; O 9.98% | DFC |
---|
Melting Point | Mp 95.5-96° (91-92°) | DFC |
---|
Boiling Point | Not Available | |
---|
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 | 278 (e 1570) (MeOH) (Derep) | DFC |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00du-7940000000-7322618d679b7a0eb236 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-006t-9522300000-16bb864d729a6e4d99ad | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0119000000-3ba8c4123cd4a06af3f3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-4943000000-fb76544b48dfc3e06a8c | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9730000000-a5f8429fd68846a36dc3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-ccd816e6527bd31a5969 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0019000000-adfc3560b213593fba3d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fbd-4593000000-07b7af1734da0163ac8b | JSpectraViewer |
|
---|
External Links |
---|
ChemSpider ID | 69081 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C10809 |
---|
Pubchem Compound ID | 76617 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 2120 |
---|
Phenol-Explorer ID | 697 |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB31009 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | CPV68-V:CPV68-V |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | CARDOL |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00002662 |
---|
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 | Descriptor | ID | Definition | Reference |
---|
anti filarial | | | DUKE | cyclooxygenase inhibitor | 35544 | A compound or agent that combines with cyclooxygenases (EC 1.14.99.1) and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of icosanoids, prostaglandins, and thromboxanes. | DUKE | molluscicide | 33904 | A substance used to destroy pests of the phylum Mollusca. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
|
---|
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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070. — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
|
---|