Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2016-10-26 16:35:44 UTC |
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Update Date | 2021-09-14 15:41:37 UTC |
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HMDB ID | HMDB0062178 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-lactoyl-Tryptophan |
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Description | (2S)-2-{[(2S)-1,2-dihydroxypropylidene]amino}-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom (2S)-2-{[(2S)-1,2-dihydroxypropylidene]amino}-3-(1H-indol-3-yl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | C[C@H](O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C14H16N2O4/c1-8(17)13(18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15,17H,6H2,1H3,(H,16,18)(H,19,20)/t8-,12-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-{[(2S)-1,2-dihydroxypropylidene]amino}-3-(1H-indol-3-yl)propanoate | Generator |
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Chemical Formula | C14H16N2O4 |
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Average Molecular Weight | 276.292 |
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Monoisotopic Molecular Weight | 276.111007003 |
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IUPAC Name | (2S)-2-[(2S)-2-hydroxypropanamido]-3-(1H-indol-3-yl)propanoic acid |
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Traditional Name | (2S)-2-[(2S)-2-hydroxypropanamido]-3-(1H-indol-3-yl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O |
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InChI Identifier | InChI=1S/C14H16N2O4/c1-8(17)13(18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15,17H,6H2,1H3,(H,16,18)(H,19,20)/t8-,12-/m0/s1 |
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InChI Key | AQHJZWISLYVACJ-UFBFGSQYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-alpha-amino acid
- Indolyl carboxylic acid derivative
- 3-alkylindole
- Indole
- Indole or derivatives
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Secondary alcohol
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic nitrogen compound
- Organic oxygen 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-lactoyl-Tryptophan,1TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O | 2634.8 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,1TMS,isomer #2 | C[C@H](O)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2637.9 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,1TMS,isomer #3 | C[C@H](O)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C | 2607.2 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,1TMS,isomer #4 | C[C@H](O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O | 2652.1 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2638.5 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TMS,isomer #2 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C | 2647.6 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TMS,isomer #3 | C[C@H](O[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O | 2630.7 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TMS,isomer #4 | C[C@H](O)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2619.4 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TMS,isomer #5 | C[C@H](O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2616.9 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TMS,isomer #6 | C[C@H](O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C | 2585.4 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2692.6 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2635.0 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2962.2 | Standard polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #2 | C[C@H](O[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2646.2 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #2 | C[C@H](O[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2583.3 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #2 | C[C@H](O[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 3020.8 | Standard polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #3 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C | 2639.1 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #3 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C | 2659.6 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #3 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C | 3074.6 | Standard polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #4 | C[C@H](O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2604.4 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #4 | C[C@H](O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2600.6 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,3TMS,isomer #4 | C[C@H](O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 3081.2 | Standard polar | 33892256 | N-lactoyl-Tryptophan,4TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2692.5 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,4TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2666.5 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,4TMS,isomer #1 | C[C@H](O[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2825.0 | Standard polar | 33892256 | N-lactoyl-Tryptophan,1TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O | 2927.3 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,1TBDMS,isomer #2 | C[C@H](O)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2924.3 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,1TBDMS,isomer #3 | C[C@H](O)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 2889.0 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,1TBDMS,isomer #4 | C[C@H](O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O | 2890.6 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 3174.5 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TBDMS,isomer #2 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 3163.7 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TBDMS,isomer #3 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O | 3132.3 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TBDMS,isomer #4 | C[C@H](O)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3126.1 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TBDMS,isomer #5 | C[C@H](O)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 3103.3 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,2TBDMS,isomer #6 | C[C@H](O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 3076.9 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3379.2 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3259.2 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3251.8 | Standard polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #2 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 3289.8 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #2 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 3186.1 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #2 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 3271.8 | Standard polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #3 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 3311.1 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #3 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 3233.2 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #3 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 3298.0 | Standard polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #4 | C[C@H](O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3243.1 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #4 | C[C@H](O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3202.7 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,3TBDMS,isomer #4 | C[C@H](O)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3303.1 | Standard polar | 33892256 | N-lactoyl-Tryptophan,4TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3465.2 | Semi standard non polar | 33892256 | N-lactoyl-Tryptophan,4TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3413.7 | Standard non polar | 33892256 | N-lactoyl-Tryptophan,4TBDMS,isomer #1 | C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3181.0 | 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 - N-lactoyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kj5-9650000000-d84fdb5a43e54f05c966 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-lactoyl-Tryptophan GC-MS (2 TMS) - 70eV, Positive | splash10-1090-4924100000-44385fe059fcc6e830bf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-lactoyl-Tryptophan 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 - N-lactoyl-Tryptophan 10V, Positive-QTOF | splash10-0a7i-1390000000-510078ee2039a9a6005d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 20V, Positive-QTOF | splash10-0a59-3980000000-4e0e0138db4c76527bdc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 40V, Positive-QTOF | splash10-053r-1900000000-6cbb1147ff597a688af0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 10V, Negative-QTOF | splash10-004i-0090000000-02bf2865616dcf1600a8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 20V, Negative-QTOF | splash10-0kp0-5690000000-e39faa504cf3f67f2d47 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 40V, Negative-QTOF | splash10-05g0-9710000000-8f03d22cd2d8bd999ecd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 10V, Positive-QTOF | splash10-0a70-0290000000-ddb679c970b7eb40f582 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 20V, Positive-QTOF | splash10-052r-0910000000-df12e036af297617bdff | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 40V, Positive-QTOF | splash10-067l-1900000000-ad86aba600ecf48d40ad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 10V, Negative-QTOF | splash10-004i-0490000000-670b205a9409c11e78bd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 20V, Negative-QTOF | splash10-0fb9-2930000000-d43ed8aa285ffc4fb57e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-lactoyl-Tryptophan 40V, Negative-QTOF | splash10-016u-1900000000-7861ccdf204b1958c571 | 2021-09-24 | Wishart Lab | View Spectrum |
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