| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:22:54 UTC |
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| Update Date | 2020-04-22 15:45:58 UTC |
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| BMDB ID | BMDB0011687 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Phenylbutyrylglutamine |
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| Description | Phenylbutyrylglutamine belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Phenylbutyrylglutamine. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 2-[(1-Hydroxy-4-phenylbutylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoate | HMDB | | Phenylbutyrylglutamine | MeSH |
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| Chemical Formula | C15H20N2O4 |
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| Average Molecular Weight | 292.3303 |
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| Monoisotopic Molecular Weight | 292.142307138 |
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| IUPAC Name | 4-carbamoyl-2-(4-phenylbutanamido)butanoic acid |
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| Traditional Name | 4-carbamoyl-2-(4-phenylbutanamido)butanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | NC(=O)CCC(NC(=O)CCCC1=CC=CC=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C15H20N2O4/c16-13(18)10-9-12(15(20)21)17-14(19)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,16,18)(H,17,19)(H,20,21) |
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| InChI Key | XKQKXKRCMAJADR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Glutamine and derivatives |
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| Alternative Parents | |
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| Substituents | - Glutamine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Monocyclic benzene moiety
- Fatty amide
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Carboxamide group
- Secondary carboxylic acid amide
- Primary carboxylic acid amide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | Not Available |
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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 | | Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0005-5940000000-cb91536291a0d1d77c92 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0002-6491000000-d2d6f8a36651e178d805 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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| LC-MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-0002-0940000000-bc82a77ae24a7dd36b5c | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - 6V, Negative | splash10-014i-0920000000-a6f9918077d245e8dbdb | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004m-0390000000-89244cc570d929f90b11 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f9t-1950000000-5b217dec9038e8054d86 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxv-9800000000-9be5e6834101a0ca124e | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0190000000-d2b089cb2095eac1d76c | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006y-3790000000-212bbc125f1e930cc334 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-ae977a37688dc57b66ac | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0037-1890000000-79165091b56ca178d5c3 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gc4-1930000000-4bc37c7c72fc3c96ee85 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9400000000-5e6beba045c96c89656a | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002g-0090000000-62e082b1dcb101e91739 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-5950000000-a91823d1c72f99385c00 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-6b1a03f683434bd49003 | View in MoNA |
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