| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:03:15 UTC |
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| Update Date | 2020-05-11 20:27:59 UTC |
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| BMDB ID | BMDB0096225 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide |
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| Description | 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide, also known as nnal-O-glucuronide or nnal-gluc, 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. 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide is a strong basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| NNAL-O-glucuronide | Kegg | | NNAL-gluc | HMDB | | 4-((Methylnitrosoamino)-1-(3-pyridyl)but-1-yl)beta-omega-glucosiduronic acid | HMDB |
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| Chemical Formula | C16H23N3O8 |
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| Average Molecular Weight | 385.3691 |
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| Monoisotopic Molecular Weight | 385.148514727 |
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| IUPAC Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O |
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| InChI Identifier | InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1 |
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| InChI Key | KNPUXTWHFSLCDT-BBYIEOQPSA-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
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Pyridine
- Pyran
- Oxane
- Heteroaromatic compound
- Organic n-nitroso compound
- Secondary alcohol
- Acetal
- Organic nitroso compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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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 | |
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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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| Spectra |
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| Spectra | |
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