Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:12:38 UTC |
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Update date | 2015-07-21 06:57:10 UTC |
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Primary ID | FDB022353 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | S-Adenosylmethioninamine |
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Description | S-Adenosylmethioninamine, also known as decarboxy-adomet or dadomet, belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. S-Adenosylmethioninamine exists in all living species, ranging from bacteria to plants to humans. S-Adenosylmethioninamine 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 S-adenosylmethioninamine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on S-Adenosylmethioninamine. |
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CAS Number | 22365-13-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C14H23N6O3S |
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IUPAC name | {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-aminopropyl)methylsulfanium |
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InChI Identifier | InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1 |
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InChI Key | ZUNBITIXDCPNSD-LSRJEVITSA-N |
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Isomeric SMILES | C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N |
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Average Molecular Weight | 355.436 |
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Monoisotopic Molecular Weight | 355.155234322 |
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Classification |
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Description | Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | 5'-deoxyribonucleosides |
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Sub Class | 5'-deoxy-5'-thionucleosides |
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Direct Parent | 5'-deoxy-5'-thionucleosides |
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Alternative Parents | |
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Substituents | - 5'-deoxy-5'-thionucleoside
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Pentose monosaccharide
- Purine
- Imidazopyrimidine
- Aminopyrimidine
- Imidolactam
- Pyrimidine
- Monosaccharide
- N-substituted imidazole
- Heteroaromatic compound
- Tetrahydrofuran
- Azole
- Imidazole
- Secondary alcohol
- 1,2-diol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Primary aliphatic amine
- Organooxygen compound
- Organosulfur compound
- Organic oxygen compound
- Organic nitrogen compound
- Primary amine
- Amine
- Alcohol
- Organic cation
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: Biological location: |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | S-Adenosylmethioninamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06wi-7923000000-45e056b479c0e2cba364 | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ai-8291700000-8e1b09746b1c704e209f | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-Adenosylmethioninamine, TBDMS_2_7, 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 | splash10-000i-0904000000-5a1b6a3a878c0630e6ea | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1900000000-70103a635ebc7c51a985 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-3900000000-65b9306b33b0ffc5e9fc | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0916000000-8fc88153f214f58b3dc2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-8c8ee467ecf1a037a37b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mx-7900000000-b79675da812011642f0b | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 388529 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C01137 |
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Pubchem Compound ID | 439415 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 15625 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00988 |
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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 | 36895 |
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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 | |
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Pathways | |
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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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