Showing metabocard for 1-(1-Ethoxyethoxy)-pentane (MMDBc0033411)
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| Version | 1.0 | ||||||||||||
| Status | Detected and Quantified | ||||||||||||
| Creation Date | 2021-11-19 04:47:27 UTC | ||||||||||||
| Update Date | 2024-04-30 20:08:28 UTC | ||||||||||||
| Metabolite ID | MMDBc0033411 | ||||||||||||
| Metabolite Identification | |||||||||||||
| Common Name | 1-(1-Ethoxyethoxy)-pentane | ||||||||||||
| Description | xi-1-Ethoxy-1-pentyloxyethane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. xi-1-Ethoxy-1-pentyloxyethane has been detected, but not quantified in, fruits. This could make XI-1-ethoxy-1-pentyloxyethane a potential biomarker for the consumption of these foods. xi-1-Ethoxy-1-pentyloxyethane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on xi-1-Ethoxy-1-pentyloxyethane. | ||||||||||||
| Structure |  | ||||||||||||
| Synonyms | Not Available | ||||||||||||
| Molecular Formula | C9H20O2 | ||||||||||||
| Average Mass | 160.2539 | ||||||||||||
| Monoisotopic Mass | 160.146329884 | ||||||||||||
| IUPAC Name | Not Available | ||||||||||||
| Traditional Name | Not Available | ||||||||||||
| CAS Registry Number | 13442-89-2 | ||||||||||||
| SMILES | Not Available | ||||||||||||
| InChI Identifier | InChI=1S/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3 | ||||||||||||
| InChI Key | QMLYOIJQQWWNKE-UHFFFAOYSA-N | ||||||||||||
| Chemical Taxonomy | |||||||||||||
| Description | Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. | ||||||||||||
| Kingdom | Organic compounds | ||||||||||||
| Super Class | Organic oxygen compounds | ||||||||||||
| Class | Organooxygen compounds | ||||||||||||
| Sub Class | Ethers | ||||||||||||
| Direct Parent | Acetals | ||||||||||||
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||
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| Physical Properties | |||||||||||||
| State | Expected Solid | ||||||||||||
| Predicted Properties | Not Available | ||||||||||||
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| Biospecimen Locations | Not Available | ||||||||||||
| Tissue Locations | Not Available | ||||||||||||
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| HMDB ID | HMDB0037634 | ||||||||||||
| DrugBank ID | Not Available | ||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||
| FooDB ID | FDB016750 | ||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||
| Chemspider ID | 102576 | ||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||
| BioCyc ID | Not Available | ||||||||||||
| BiGG ID | Not Available | ||||||||||||
| Wikipedia Link | Not Available | ||||||||||||
| METLIN ID | Not Available | ||||||||||||
| PubChem Compound | 114523 | ||||||||||||
| PDB ID | Not Available | ||||||||||||
| ChEBI ID | 87272 | ||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||
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| Synthesis Reference | Not Available | ||||||||||||
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