Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 22:34:24 UTC |
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Update Date | 2021-09-26 23:17:28 UTC |
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HMDB ID | HMDB0259739 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Val-glu-pro-ile-pro-tyr |
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Description | 4-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-5-(2-{[1-(2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-5-oxopentanoic acid belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Based on a literature review very few articles have been published on 4-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-5-(2-{[1-(2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-5-oxopentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Val-glu-pro-ile-pro-tyr is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Val-glu-pro-ile-pro-tyr is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C35H52N6O10/c1-5-20(4)29(34(49)41-17-7-8-25(41)30(45)38-24(35(50)51)18-21-10-12-22(42)13-11-21)39-31(46)26-9-6-16-40(26)33(48)23(14-15-27(43)44)37-32(47)28(36)19(2)3/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51) |
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Synonyms | Value | Source |
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4-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-5-(2-{[1-(2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-5-oxopentanoate | Generator | VEPIPY | MeSH | VGPIPT | MeSH | Valyl-glutamyl-prolyl-isoleucyl-prolyl-tyrosine | MeSH |
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Chemical Formula | C35H52N6O10 |
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Average Molecular Weight | 716.833 |
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Monoisotopic Molecular Weight | 716.374491898 |
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IUPAC Name | 4-(2-amino-3-methylbutanamido)-5-(2-{[1-(2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl)-5-oxopentanoic acid |
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Traditional Name | 4-(2-amino-3-methylbutanamido)-5-(2-{[1-(2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl)-5-oxopentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(O)=O)NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O |
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InChI Identifier | InChI=1S/C35H52N6O10/c1-5-20(4)29(34(49)41-17-7-8-25(41)30(45)38-24(35(50)51)18-21-10-12-22(42)13-11-21)39-31(46)26-9-6-16-40(26)33(48)23(14-15-27(43)44)37-32(47)28(36)19(2)3/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51) |
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InChI Key | ZQOILFFBJUNGRA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | 1,2-diols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Hydrocarbon derivative
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_17) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-glu-pro-ile-pro-tyr GC-MS (TMS_2_18) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum |
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