| Record Information |
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| Version | 1.0 |
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| Creation date | 2020-04-02 17:44:42 UTC |
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| Update date | 2020-04-02 17:44:43 UTC |
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| Primary ID | FDB097279 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Gamma-glutamyl-S-allyl-L-cysteine |
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| Description | Gamma-glutamyl-S-allyl-L-cysteine, also known as gsac dipeptide, 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. Gamma-glutamyl-S-allyl-L-cysteine is found, on average, in the highest concentration within milk (cow). Gamma-glutamyl-S-allyl-L-cysteine has also been detected, but not quantified in, garlics (Allium sativum). This could make Gamma-glutamyl-S-allyl-L-cysteine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Gamma-glutamyl-S-allyl-L-cysteine. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C54H96O6 |
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| IUPAC name | (2S)-2-amino-4-{[(1R)-1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid |
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| InChI Identifier | InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2/h16,19,24-26,28-30,51H,4-15,17-18,20-23,27,31-50H2,1-3H3/b19-16-,26-24-,28-25-,30-29-/t51-/m0/s1 |
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| InChI Key | FVIWAMDZIUQJFG-ISFQXSLXSA-N |
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| Isomeric SMILES | [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
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| Average Molecular Weight | 841.356 |
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| Monoisotopic Molecular Weight | 840.720690811 |
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| Classification |
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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
- Gamma-glutamyl alpha-amino acid
- Glutamine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-l-alpha-amino acid
- Cysteine or derivatives
- Alpha-amino acid
- Alpha-amino acid or derivatives
- L-alpha-amino acid
- Dicarboxylic acid or derivatives
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Allyl sulfur compound
- Thioether
- Dialkylthioether
- Sulfenyl compound
- Carboxylic acid
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Organosulfur compound
- Primary amine
- Amine
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006y-2290000000-e68876b45860b2a85506 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kou-9580000000-58ca7d72f1cc4437e304 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kml-9410000000-c9d0c604c6bf4c10cdef | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-007a-3090000000-fe0f89f4db722ae46e0f | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9270000000-36fa00b2edd50881d514 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-9410000000-8a53394743807b142898 | 2019-02-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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