| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:04:30 UTC |
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| Update Date | 2020-05-11 20:25:03 UTC |
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| BMDB ID | BMDB0010331 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Palmitoyl glucuronide |
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| Description | Palmitoyl glucuronide, also known as pglcua, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Palmitoyl glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 1-O-Palmityl-D-glucuronic acid | HMDB | | 1-O-Palmityl-delta-glucuronic acid | HMDB | | 1-O-Palmitylglucuronic acid | HMDB | | Hexadecylbeta-D-glucopyranosiduronic acid | HMDB | | Hexadecylbeta-delta-glucopyranosiduronic acid | HMDB | | Pglcua | HMDB | | (2S,3S,4S,5R,6R)-6-(Hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylate | HMDB | | Palmitoyl glucuronide | MeSH |
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| Chemical Formula | C22H42O7 |
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| Average Molecular Weight | 418.5647 |
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| Monoisotopic Molecular Weight | 418.293053698 |
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| IUPAC Name | (2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 |
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| InChI Key | QFUQXEVPTHAOHS-SXFAUFNYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acyl glycosides |
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| Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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| Alternative Parents | |
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| Substituents | - Fatty acyl glycoside of mono- or disaccharide
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Pyran
- Oxane
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Solid |
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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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| Spectra |
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| Spectra | |
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