Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2023-05-30 20:55:50 UTC |
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HMDB ID | HMDB0000671 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Indolelactic acid |
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Description | Indolelactic acid (CAS: 1821-52-9) is a tryptophan metabolite found in human plasma, serum, and urine. Tryptophan is metabolized by two major pathways in humans, either through kynurenine or via a series of indoles, and some of its metabolites are known to be biologically active. Indolelactic acid is present in various amounts, significantly higher in umbilical fetal plasma than in maternal plasma in the protein-bound form (PMID 2361979 , 1400722 , 3597614 , 11060358 , 1400722 ). Indolelactic acid is also a microbial metabolite; urinary indole-3-lactate is produced by Clostridium sporogenes (PMID: 29168502 ). |
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Structure | O[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1 |
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Synonyms | Value | Source |
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Indolelactate | Generator | 3-(indol-3-yl) LACTic acid | HMDB | (2S)-2-Hydroxy-3-(1H-indol-3-yl)propanoic acid | HMDB | (2S)-2-Hydroxy-3-(1H-indol-3-yl)propionic acid | HMDB | (2S)-2-Hydroxy-3-indoylpropanoic acid | HMDB | (2S)-2-Hydroxy-3-indoylpropionic acid | HMDB | (S)-2-Hydroxy-3-(1H-indol-3-yl)propanoic acid | HMDB | (S)-2-Hydroxy-3-(1H-indol-3-yl)propionic acid | HMDB | (S)-Indole-3-lactic acid | HMDB | (AlphaS)-alpha-hydroxy-1H-indole-3-propanoic acid | HMDB | (AlphaS)-alpha-hydroxy-1H-indole-3-propionic acid | HMDB | (ΑS)-α-hydroxy-1H-indole-3-propanoic acid | HMDB | (ΑS)-α-hydroxy-1H-indole-3-propionic acid | HMDB | 2-(1H-indol-3-yl)Acetaldehyde | HMDB | 2-Hydroxy-3-(1H-indol-3-yl)propanoic acid | HMDB | 2-Hydroxy-3-(1H-indol-3-yl)propionic acid | HMDB | 2-Hydroxy-3-(3-indolyl)propanoic acid | HMDB | 2-Hydroxy-3-(3-indolyl)propionic acid | HMDB | 3-(3-Indolyl)-2-hydroxypropanoic acid | HMDB | 3-(3-Indolyl)-2-hydroxypropionic acid | HMDB | 3-(3-Indolyl)-DL-lactic acid | HMDB | 3-Indolyllactic acid | HMDB | Indole-3-L-lactic acid | HMDB | Indole-3-lactic acid | HMDB | L-3-(3-Indolyl)lactic acid | HMDB | L-Indole-3-lactic acid | HMDB | alpha-Hydroxy-1H-indole-3-propanoic acid | HMDB | alpha-Hydroxy-1H-indole-3-propionic acid | HMDB | beta-(3-Indolyl)lactic acid | HMDB | beta-Indolyllactic acid | HMDB | Α-hydroxy-1H-indole-3-propanoic acid | HMDB | Α-hydroxy-1H-indole-3-propionic acid | HMDB | Β-(3-indolyl)lactic acid | HMDB | Β-indolyllactic acid | HMDB | Indolelactic acid | HMDB |
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Chemical Formula | C11H11NO3 |
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Average Molecular Weight | 205.2099 |
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Monoisotopic Molecular Weight | 205.073893223 |
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IUPAC Name | (2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid |
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Traditional Name | 3-(indol-3-yl) lactate |
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CAS Registry Number | 7417-65-4 |
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SMILES | O[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O |
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InChI Identifier | InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1 |
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InChI Key | XGILAAMKEQUXLS-JTQLQIEISA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolyl carboxylic acids and derivatives |
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Direct Parent | Indolyl carboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Indolyl carboxylic acid derivative
- 3-alkylindole
- Indole
- Alpha-hydroxy acid
- Hydroxy acid
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | |
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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 | 17 mg/mL | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Experimental Collision Cross Sections |
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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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Indolelactic acid,1TMS,isomer #1 | C[Si](C)(C)O[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O | 2189.4 | Semi standard non polar | 33892256 | Indolelactic acid,1TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@@H](O)CC1=C[NH]C2=CC=CC=C12 | 2133.6 | Semi standard non polar | 33892256 | Indolelactic acid,1TMS,isomer #3 | C[Si](C)(C)N1C=C(C[C@H](O)C(=O)O)C2=CC=CC=C21 | 2222.5 | Semi standard non polar | 33892256 | Indolelactic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)O[Si](C)(C)C | 2165.3 | Semi standard non polar | 33892256 | Indolelactic acid,2TMS,isomer #2 | C[Si](C)(C)O[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O | 2181.4 | Semi standard non polar | 33892256 | Indolelactic acid,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@@H](O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2153.7 | Semi standard non polar | 33892256 | Indolelactic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C | 2209.4 | Semi standard non polar | 33892256 | Indolelactic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C | 2173.7 | Standard non polar | 33892256 | Indolelactic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C | 2311.5 | Standard polar | 33892256 | Indolelactic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O | 2479.4 | Semi standard non polar | 33892256 | Indolelactic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CC1=C[NH]C2=CC=CC=C12 | 2409.3 | Semi standard non polar | 33892256 | Indolelactic acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C=C(C[C@H](O)C(=O)O)C2=CC=CC=C21 | 2484.0 | Semi standard non polar | 33892256 | Indolelactic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)O[Si](C)(C)C(C)(C)C | 2691.5 | Semi standard non polar | 33892256 | Indolelactic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O | 2683.1 | Semi standard non polar | 33892256 | Indolelactic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2626.1 | Semi standard non polar | 33892256 | Indolelactic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C(C)(C)C | 2845.0 | Semi standard non polar | 33892256 | Indolelactic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C(C)(C)C | 2802.2 | Standard non polar | 33892256 | Indolelactic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C(C)(C)C | 2647.3 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Indolelactic acid GC-MS (2 TMS) | splash10-001i-0900000000-a73dacebbb4e696069e3 | 2020-02-10 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Indolelactic acid GC-MS (3 TMS) | splash10-0udi-0290000000-fabadc12766d82241f9d | 2020-02-10 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Indolelactic acid GC-MS (Non-derivatized) | splash10-001i-0900000000-a73dacebbb4e696069e3 | 2020-02-10 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Indolelactic acid GC-MS (Non-derivatized) | splash10-0udi-0290000000-fabadc12766d82241f9d | 2020-02-10 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Indolelactic acid GC-EI-TOF (Non-derivatized) | splash10-001i-0900000000-026f2953e75b09c74d71 | 2020-02-10 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Indolelactic acid GC-EI-TOF (Non-derivatized) | splash10-0udi-0390000000-f0750c125bcd98a91da9 | 2020-02-10 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-053f-3900000000-518956592de7aaad712f | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolelactic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | 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 - Indolelactic acid Quattro_QQQ 10V, Positive-QTOF (Annotated) | splash10-0bti-0950000000-59498880ad7081aa3753 | 2020-02-10 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indolelactic acid Quattro_QQQ 25V, Positive-QTOF (Annotated) | splash10-0159-0900000000-6a8d0e31efc5b93545e6 | 2020-02-10 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indolelactic acid Quattro_QQQ 40V, Positive-QTOF (Annotated) | splash10-015c-2900000000-90fc3496f234f903c6de | 2020-02-10 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indolelactic acid LC-ESI-qTof , Positive-QTOF | splash10-00lr-0900000000-887bb7e62bbec731a8f7 | 2020-02-10 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indolelactic acid LC-ESI-IT , positive-QTOF | splash10-01p9-0900000000-a21984d35288538673d9 | 2020-02-10 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indolelactic acid , positive-QTOF | splash10-00lr-0900000000-887bb7e62bbec731a8f7 | 2020-02-10 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 10V, Positive-QTOF | splash10-0bu9-0930000000-eb637fab2d892b6f884b | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 20V, Positive-QTOF | splash10-01q9-0900000000-71208d388abba707ce94 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 40V, Positive-QTOF | splash10-001i-1900000000-11da08a6a64282a294a3 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 10V, Negative-QTOF | splash10-0udi-3590000000-4f5f452c037ff1151799 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 20V, Negative-QTOF | splash10-0m8c-2910000000-63debafc3bcaff103bdd | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 40V, Negative-QTOF | splash10-014i-4900000000-ab106b4b81c99f1d7ebd | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 10V, Negative-QTOF | splash10-0g4r-5950000000-3f3287f11e17b591ca4c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 20V, Negative-QTOF | splash10-014i-9800000000-e6a4bb98ed20d6fc95e1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 40V, Negative-QTOF | splash10-014i-1900000000-302e068c5b69a4503cc6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 10V, Positive-QTOF | splash10-0buc-0920000000-3019b4b814cdf115acfb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 20V, Positive-QTOF | splash10-02al-0900000000-484d4e288555da486bce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolelactic acid 40V, Positive-QTOF | splash10-001l-2900000000-4f3f55f2b6430ce9ce50 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Experimental 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | 2020-02-10 | 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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Experimental 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | 2020-02-10 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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