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 21:02:07 UTC |
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Update Date | 2021-09-14 15:45:02 UTC |
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HMDB ID | HMDB0028690 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Alanylisoleucine |
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Description | Alanylisoleucine, also known as AI or L-ala-L-ile, 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. Alanylisoleucine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make alanylisoleucine a potential biomarker for the consumption of these foods. Alanylisoleucine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Alanylisoleucine. |
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Structure | CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1 |
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Synonyms | Value | Source |
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AI | ChEBI | L-Ala-L-ile | ChEBI | a-I dipeptide | HMDB | AI dipeptide | HMDB | Ala-ile | HMDB | Alanine isoleucine dipeptide | HMDB | Alanine-isoleucine dipeptide | HMDB | Alanyl-isoleucine | HMDB | L-Alanyl-L-isoleucine | HMDB | N-Alanylisoleucine | HMDB | N-L-Alanyl-L-isoleucine | HMDB | Alanylisoleucine | ChEBI |
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Chemical Formula | C9H18N2O3 |
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Average Molecular Weight | 202.254 |
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Monoisotopic Molecular Weight | 202.131742448 |
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IUPAC Name | (2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid |
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Traditional Name | (2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid |
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CAS Registry Number | 29727-65-9 |
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SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O |
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InChI Identifier | InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1 |
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InChI Key | ZSOICJZJSRWNHX-ACZMJKKPSA-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
- Isoleucine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- N-acyl-l-alpha-amino acid
- Alpha-amino acid amide
- Alanine or derivatives
- Alpha-amino acid or derivatives
- Methyl-branched fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Amino acid
- Carboxamide group
- Carboxylic acid salt
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Primary aliphatic amine
- Organic zwitterion
- Organic salt
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 | -2.05 | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 155.144 | 30932474 | DeepCCS | [M-H]- | 152.749 | 30932474 | DeepCCS | [M-2H]- | 185.705 | 30932474 | DeepCCS | [M+Na]+ | 161.057 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Alanylisoleucine,1TMS,isomer #1 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C | 1690.4 | Semi standard non polar | 33892256 | Alanylisoleucine,1TMS,isomer #2 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O | 1735.6 | Semi standard non polar | 33892256 | Alanylisoleucine,1TMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C | 1674.0 | Semi standard non polar | 33892256 | Alanylisoleucine,2TMS,isomer #1 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1783.4 | Semi standard non polar | 33892256 | Alanylisoleucine,2TMS,isomer #1 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1746.8 | Standard non polar | 33892256 | Alanylisoleucine,2TMS,isomer #1 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2267.1 | Standard polar | 33892256 | Alanylisoleucine,2TMS,isomer #2 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C | 1691.3 | Semi standard non polar | 33892256 | Alanylisoleucine,2TMS,isomer #2 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C | 1802.7 | Standard non polar | 33892256 | Alanylisoleucine,2TMS,isomer #2 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C | 2490.1 | Standard polar | 33892256 | Alanylisoleucine,2TMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C | 1739.3 | Semi standard non polar | 33892256 | Alanylisoleucine,2TMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C | 1772.5 | Standard non polar | 33892256 | Alanylisoleucine,2TMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C | 2134.8 | Standard polar | 33892256 | Alanylisoleucine,2TMS,isomer #4 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 1913.2 | Semi standard non polar | 33892256 | Alanylisoleucine,2TMS,isomer #4 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 1791.4 | Standard non polar | 33892256 | Alanylisoleucine,2TMS,isomer #4 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2407.1 | Standard polar | 33892256 | Alanylisoleucine,3TMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C | 1778.7 | Semi standard non polar | 33892256 | Alanylisoleucine,3TMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C | 1843.6 | Standard non polar | 33892256 | Alanylisoleucine,3TMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C | 1967.3 | Standard polar | 33892256 | Alanylisoleucine,3TMS,isomer #2 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1925.8 | Semi standard non polar | 33892256 | Alanylisoleucine,3TMS,isomer #2 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1888.9 | Standard non polar | 33892256 | Alanylisoleucine,3TMS,isomer #2 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2158.6 | Standard polar | 33892256 | Alanylisoleucine,3TMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1885.5 | Semi standard non polar | 33892256 | Alanylisoleucine,3TMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1910.9 | Standard non polar | 33892256 | Alanylisoleucine,3TMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2087.2 | Standard polar | 33892256 | Alanylisoleucine,4TMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1944.4 | Semi standard non polar | 33892256 | Alanylisoleucine,4TMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1977.2 | Standard non polar | 33892256 | Alanylisoleucine,4TMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1917.1 | Standard polar | 33892256 | Alanylisoleucine,1TBDMS,isomer #1 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C(C)(C)C | 1934.7 | Semi standard non polar | 33892256 | Alanylisoleucine,1TBDMS,isomer #2 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O | 1968.6 | Semi standard non polar | 33892256 | Alanylisoleucine,1TBDMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C | 1897.2 | Semi standard non polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #1 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2223.9 | Semi standard non polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #1 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2152.8 | Standard non polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #1 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2426.8 | Standard polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #2 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C | 2149.7 | Semi standard non polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #2 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C | 2185.6 | Standard non polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #2 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C | 2590.7 | Standard polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2209.2 | Semi standard non polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2150.8 | Standard non polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2355.9 | Standard polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #4 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2367.4 | Semi standard non polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #4 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2181.9 | Standard non polar | 33892256 | Alanylisoleucine,2TBDMS,isomer #4 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2503.3 | Standard polar | 33892256 | Alanylisoleucine,3TBDMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2447.4 | Semi standard non polar | 33892256 | Alanylisoleucine,3TBDMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2407.0 | Standard non polar | 33892256 | Alanylisoleucine,3TBDMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2374.8 | Standard polar | 33892256 | Alanylisoleucine,3TBDMS,isomer #2 | CC[C@H](C)[C@H](NC(=O)[C@H](C)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 | 2597.7 | Semi standard non polar | 33892256 | Alanylisoleucine,3TBDMS,isomer #2 | CC[C@H](C)[C@H](NC(=O)[C@H](C)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 | 2444.6 | Standard non polar | 33892256 | Alanylisoleucine,3TBDMS,isomer #2 | CC[C@H](C)[C@H](NC(=O)[C@H](C)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 | 2452.1 | Standard polar | 33892256 | Alanylisoleucine,3TBDMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2555.3 | Semi standard non polar | 33892256 | Alanylisoleucine,3TBDMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2465.2 | Standard non polar | 33892256 | Alanylisoleucine,3TBDMS,isomer #3 | CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2407.0 | Standard polar | 33892256 | Alanylisoleucine,4TBDMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2830.5 | Semi standard non polar | 33892256 | Alanylisoleucine,4TBDMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2689.5 | Standard non polar | 33892256 | Alanylisoleucine,4TBDMS,isomer #1 | CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2406.3 | Standard 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 - Alanylisoleucine 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Alanylisoleucine 35V, Positive-QTOF | splash10-0006-9000000000-df08fcecf2b3d739984d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Alanylisoleucine 35V, Negative-QTOF | splash10-0pb9-0950000000-9f685ec130e4257e880f | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 10V, Positive-QTOF | splash10-0zg0-6960000000-ccceaa06e063199e77bf | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 20V, Positive-QTOF | splash10-0006-9100000000-69789fae57c7b981edd2 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 40V, Positive-QTOF | splash10-0acc-9100000000-4c3d7c96d4fe6d69ea18 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 10V, Negative-QTOF | splash10-0udi-0790000000-2fffa0b34bcf096d3621 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 20V, Negative-QTOF | splash10-0kai-3920000000-37742e72a81e139d4a89 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 40V, Negative-QTOF | splash10-06zl-9300000000-6202df60b1cd78874cd9 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 10V, Positive-QTOF | splash10-0ue9-2960000000-4ca713396a82ecffa6f5 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 20V, Positive-QTOF | splash10-0006-9500000000-3486d043089b965bfea1 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 40V, Positive-QTOF | splash10-0006-9000000000-a57f3e795d1808c0b342 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 10V, Negative-QTOF | splash10-0ue9-2790000000-f3a685e18360211b61b5 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 20V, Negative-QTOF | splash10-001i-1900000000-3cb7e5bbe89ab57bca4f | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylisoleucine 40V, Negative-QTOF | splash10-0fk9-9000000000-89fcc46ec9d5f864d709 | 2021-10-11 | 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) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | 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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