Record Information |
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Version | 1.0 |
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Created at | 2020-04-17 18:51:01 UTC |
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Updated at | 2020-11-18 16:39:01 UTC |
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CannabisDB ID | CDB004924 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | S-Formylglutathione |
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Description | S-Formylglutathione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. S-Formylglutathione is a very strong basic compound (based on its pKa). S-Formylglutathione exists in all living species, ranging from bacteria to humans. Outside of the human body, S-Formylglutathione has been detected, but not quantified in, several different foods, such as german camomiles, common persimmons, cherry tomato, chinese chestnuts, and rocket salad (ssp.). This could make S-formylglutathione a potential biomarker for the consumption of these foods. A S-acylglutathione in which the acyl group specified is formyl. S-Formylglutathione is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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Structure | |
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Synonyms | Value | Source |
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N-(S-(Formyl-N-L-gamma-glutamyl)-L-cysteinyl)glycine | ChEBI | N-(S-(Formyl-N-L-g-glutamyl)-L-cysteinyl)glycine | Generator | N-(S-(Formyl-N-L-γ-glutamyl)-L-cysteinyl)glycine | Generator | L-gamma-Glutamyl-S-formyl-L-cysteinylglycine | HMDB | L-γ-Glutamyl-S-formyl-L-cysteinylglycine | HMDB | S-Formylglutathione | HMDB |
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Chemical Formula | C11H17N3O7S |
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Average Molecular Weight | 335.33 |
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Monoisotopic Molecular Weight | 335.0787 |
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IUPAC Name | (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(formylsulfanyl)ethyl]carbamoyl}butanoic acid |
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Traditional Name | S-formylglutathione |
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CAS Registry Number | 50409-81-9 |
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SMILES | N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1 |
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InChI Key | FHXAGOICBFGEBF-BQBZGAKWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Gamma-glutamyl alpha peptide
- S-acylglutathione
- Glutamine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid amide
- Cysteine or derivatives
- Alpha-amino acid
- N-substituted-alpha-amino acid
- Alpha-amino acid or derivatives
- L-alpha-amino acid
- N-acyl-amine
- Fatty acyl
- Fatty amide
- Dicarboxylic acid or derivatives
- Fatty acid
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Thiocarboxylic acid ester
- Amino acid
- Carboxamide group
- Carbothioic s-ester
- Sulfenyl compound
- Carboxylic acid
- Thiocarboxylic acid or derivatives
- Organosulfur compound
- Primary amine
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Primary aliphatic amine
- Organooxygen compound
- Organonitrogen 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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Disposition | Route of exposure: Biological location: Source: |
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Physical Properties |
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State | Solid |
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Experimental 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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Predicted Properties | [] |
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Spectra |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | S-Formylglutathione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-5291000000-b6c23fa7c47e31aeddcb | Spectrum | Predicted GC-MS | S-Formylglutathione, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-023c-9313500000-1da9e85e107515d2bbe5 | Spectrum | Predicted GC-MS | S-Formylglutathione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-05mx-1195000000-93ac994a9ac61ae6c14c | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fcc-4890000000-fbee4581354032da3ef0 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zos-3920000000-743fa6d73cbb62d84f60 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-1159000000-214301d7e8c99ddf96fd | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-060r-3393000000-78df0617238659fc6300 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-9300000000-0f76d8993b5fd4cd5b6b | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0329000000-7a800da0a94fe1013f19 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06ss-7791000000-2052b7e618d4e9ecbbe8 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01r7-9600000000-07208904e99ff0f33698 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0139000000-01e4c0c1d065ab8b458c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06uu-1961000000-379460e46f591193cd28 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001r-9500000000-6c89c9382a5e5647ed69 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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Pathways |
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Pathways | Not Available |
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Protein Targets |
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Enzymes | |
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Transporters | Not Available |
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Metal Bindings | |
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Receptors | Not Available |
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Transcriptional Factors | Not Available |
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Concentrations Data |
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External Links |
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HMDB ID | HMDB0001550 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB022685 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 164320 |
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KEGG Compound ID | C01031 |
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BioCyc ID | CPD-548 |
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BiGG ID | 1485290 |
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Wikipedia Link | Not Available |
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METLIN ID | 3469 |
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PubChem Compound | 189122 |
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PDB ID | Not Available |
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ChEBI ID | 16225 |
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References |
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General References | Not Available |
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