| Record Information |
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| Version | 2.0 |
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| Created at | 2024-09-11 23:31:41 UTC |
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| Updated at | 2024-09-11 23:31:41 UTC |
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| NP-MRD ID | NP0339781 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1,2-dibutyrin |
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| Description | 1,2-Dibutyrin is also known as beta-dibutyrin. 1,2-Dibutyrin 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 1,2-dibutyrin. |
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| Structure | InChI=1/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3 |
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| Synonyms | | Value | Source |
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| (2-Butanoyloxy-3-hydroxypropyl) butanoate | ChEBI | | 2,3-Dibutyrin | ChEBI | | alpha,beta-Dibutyrine | ChEBI | | beta-Dibutyrin | ChEBI | | Glycerin-1,2-dibutyrate | ChEBI | | Glycerin-alpha,beta-dibutyrin | ChEBI | | Glycerol-1,2-dibutanoate | ChEBI | | Glycerol-1,2-dibutyrate | ChEBI | | Glycerol-alpha,beta-dibutanozte | ChEBI | | Glycerol-alpha,beta-dibutyrate | ChEBI | | Glycerol-alpha,beta-dibutyrin | ChEBI | | (2-Butanoyloxy-3-hydroxypropyl) butanoic acid | Generator | | a,b-Dibutyrine | Generator | | Α,β-dibutyrine | Generator | | b-Dibutyrin | Generator | | Β-dibutyrin | Generator | | Glycerin-1,2-dibutyric acid | Generator | | Glycerin-a,b-dibutyrin | Generator | | Glycerin-α,β-dibutyrin | Generator | | Glycerol-1,2-dibutanoic acid | Generator | | Glycerol-1,2-dibutyric acid | Generator | | Glycerol-a,b-dibutanozte | Generator | | Glycerol-α,β-dibutanozte | Generator | | Glycerol-a,b-dibutyrate | Generator | | Glycerol-a,b-dibutyric acid | Generator | | Glycerol-alpha,beta-dibutyric acid | Generator | | Glycerol-α,β-dibutyrate | Generator | | Glycerol-α,β-dibutyric acid | Generator | | Glycerol-a,b-dibutyrin | Generator | | Glycerol-α,β-dibutyrin | Generator |
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| Chemical Formula | C11H20O5 |
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| Average Mass | 232.2760 Da |
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| Monoisotopic Mass | 232.13107 Da |
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| IUPAC Name | 1-(butanoyloxy)-3-hydroxypropan-2-yl butanoate |
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| Traditional Name | 1,2-dibutyrin |
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| CAS Registry Number | Not Available |
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| SMILES | CCCC(=O)OCC(CO)OC(=O)CCC |
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| InChI Identifier | InChI=1/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3 |
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| InChI Key | AWHAUPZHZYUHOM-UHFFFAOYNA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerolipids |
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| Sub Class | Diradylglycerols |
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| Direct Parent | 1,2-diacylglycerols |
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| Alternative Parents | |
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| Substituents | - 1,2-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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