Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-06 21:03:46 UTC |
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Update Date | 2021-09-14 15:45:27 UTC |
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HMDB ID | HMDB0029118 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tyrosyl-Valine |
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Description | Tyrosyl-Valine is a dipeptide composed of tyrosine and valine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite. |
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Structure | CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20) |
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Synonyms | Value | Source |
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L-Tyrosyl-L-valine | HMDB | Tyr-val | HMDB | Tyrosine valine dipeptide | HMDB | Tyrosine-valine dipeptide | HMDB | Tyrosylvaline | HMDB | Y-V dipeptide | HMDB | YV dipeptide | HMDB | 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoate | HMDB |
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Chemical Formula | C14H20N2O4 |
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Average Molecular Weight | 280.3196 |
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Monoisotopic Molecular Weight | 280.142307138 |
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IUPAC Name | 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid |
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Traditional Name | 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O |
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InChI Identifier | InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20) |
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InChI Key | OYOQKMOWUDVWCR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Tyrosine or derivatives
- Phenylalanine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Valine or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Fatty amide
- Amino acid
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Primary aliphatic amine
- Organopnictogen compound
- Organic oxide
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Primary amine
- Hydrocarbon derivative
- 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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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 | Solid |
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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 | -1.14 | Extrapolated |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Tyrosyl-Valine,1TMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O | 2486.2 | Semi standard non polar | 33892256 | Tyrosyl-Valine,1TMS,isomer #2 | CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O | 2565.4 | Semi standard non polar | 33892256 | Tyrosyl-Valine,1TMS,isomer #3 | CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C | 2539.5 | Semi standard non polar | 33892256 | Tyrosyl-Valine,1TMS,isomer #4 | CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O | 2602.4 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O | 2476.3 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TMS,isomer #2 | CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C | 2367.4 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TMS,isomer #3 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O | 2422.3 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TMS,isomer #4 | CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C | 2494.6 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TMS,isomer #5 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O | 2563.7 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TMS,isomer #6 | CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2513.4 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TMS,isomer #7 | CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2698.8 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C | 2437.9 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TMS,isomer #2 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O | 2458.2 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TMS,isomer #3 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2381.3 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TMS,isomer #4 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2596.3 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TMS,isomer #5 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2510.9 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TMS,isomer #6 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2710.6 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TMS,isomer #7 | CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2621.1 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2454.6 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2358.7 | Standard non polar | 33892256 | Tyrosyl-Valine,4TMS,isomer #2 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2648.0 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TMS,isomer #2 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2459.8 | Standard non polar | 33892256 | Tyrosyl-Valine,4TMS,isomer #3 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2562.3 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TMS,isomer #3 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2496.0 | Standard non polar | 33892256 | Tyrosyl-Valine,4TMS,isomer #4 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2669.3 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TMS,isomer #4 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2477.3 | Standard non polar | 33892256 | Tyrosyl-Valine,5TMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2635.8 | Semi standard non polar | 33892256 | Tyrosyl-Valine,5TMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2494.0 | Standard non polar | 33892256 | Tyrosyl-Valine,1TBDMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O | 2742.0 | Semi standard non polar | 33892256 | Tyrosyl-Valine,1TBDMS,isomer #2 | CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O | 2796.1 | Semi standard non polar | 33892256 | Tyrosyl-Valine,1TBDMS,isomer #3 | CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2765.5 | Semi standard non polar | 33892256 | Tyrosyl-Valine,1TBDMS,isomer #4 | CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O | 2806.7 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TBDMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O | 2983.3 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TBDMS,isomer #2 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2854.5 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TBDMS,isomer #3 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O | 2892.2 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TBDMS,isomer #4 | CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2962.0 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TBDMS,isomer #5 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O | 3017.4 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TBDMS,isomer #6 | CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2932.6 | Semi standard non polar | 33892256 | Tyrosyl-Valine,2TBDMS,isomer #7 | CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 3074.0 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TBDMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 3133.1 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TBDMS,isomer #2 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O | 3153.2 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TBDMS,isomer #3 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3005.4 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TBDMS,isomer #4 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 3271.2 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TBDMS,isomer #5 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3174.8 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TBDMS,isomer #6 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 3330.8 | Semi standard non polar | 33892256 | Tyrosyl-Valine,3TBDMS,isomer #7 | CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3245.7 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TBDMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3293.0 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TBDMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3014.5 | Standard non polar | 33892256 | Tyrosyl-Valine,4TBDMS,isomer #2 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 3562.7 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TBDMS,isomer #2 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 3091.5 | Standard non polar | 33892256 | Tyrosyl-Valine,4TBDMS,isomer #3 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3420.4 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TBDMS,isomer #3 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3142.3 | Standard non polar | 33892256 | Tyrosyl-Valine,4TBDMS,isomer #4 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3521.7 | Semi standard non polar | 33892256 | Tyrosyl-Valine,4TBDMS,isomer #4 | CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3176.3 | Standard non polar | 33892256 | Tyrosyl-Valine,5TBDMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3773.3 | Semi standard non polar | 33892256 | Tyrosyl-Valine,5TBDMS,isomer #1 | CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3295.4 | Standard non polar | 33892256 |
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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 - Tyrosyl-Valine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-3910000000-2c49ff74d4cc33d110e9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tyrosyl-Valine GC-MS (2 TMS) - 70eV, Positive | splash10-000i-4901000000-a8626383f097c2bcce39 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tyrosyl-Valine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 10V, Positive-QTOF | splash10-01q0-0590000000-88c2476fef75b7226f82 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 20V, Positive-QTOF | splash10-00ri-3920000000-3c7167a485bed33b9eae | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 40V, Positive-QTOF | splash10-0a4i-4900000000-9251e5397ab03d207f3f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 10V, Negative-QTOF | splash10-004i-0090000000-6c9d207324c8b1555930 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 20V, Negative-QTOF | splash10-02dr-2790000000-558cecd819fbb3024d31 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 40V, Negative-QTOF | splash10-01ba-7900000000-df0b7b93683078716100 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 10V, Positive-QTOF | splash10-00li-1970000000-f7c7f4260b193157978d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 20V, Positive-QTOF | splash10-05n0-0900000000-a307bbdc8bb70d2e8855 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 40V, Positive-QTOF | splash10-0ab9-5900000000-11eecc99a9a37434efe2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 10V, Negative-QTOF | splash10-01t9-0490000000-7e6738479d67e1477e0d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 20V, Negative-QTOF | splash10-03xr-1930000000-21201d0d41609993da45 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tyrosyl-Valine 40V, Negative-QTOF | splash10-0aov-9400000000-d561e9c496b179c25ac6 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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Disease References | Colorectal cancer |
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- Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
- Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
- Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
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