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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110058 |
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Identification |
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| Name: |
S-adenosyl-4-methylthio-2-oxobutanoate |
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| Description: | A sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group. |
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Structure |
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| Synonyms: | Not Available |
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Chemical Formula: |
C15H19N5O6S
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| Average Molecular Weight: |
397.4 |
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| Monoisotopic Molecular
Weight: |
398.1134290906 |
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| InChI Key: |
UOKVQQMBGVMXPU-CJPDYEHRSA-N |
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| InChI: |
InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | 4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | C[S+](CCC(C([O-])=O)=O)CC1(OC(C(C1O)O)N3(C2(=NC=NC(=C2N=C3)N))) |
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Chemical Taxonomy |
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Taxonomy Description | This compound 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
- N-glycosyl compound
- Glycosyl compound
- 6-aminopurine
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Hydroxy fatty acid
- Thia fatty acid
- Aminopyrimidine
- Alpha-keto acid
- Keto acid
- Monosaccharide
- N-substituted imidazole
- Pyrimidine
- Fatty acyl
- Imidolactam
- Heteroaromatic compound
- Oxolane
- Imidazole
- Azole
- Carboxylic acid salt
- Amino acid or derivatives
- Amino acid
- 1,2-diol
- Secondary alcohol
- Ketone
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Primary amine
- Carbonyl group
- Organic zwitterion
- Organic salt
- Hydrocarbon derivative
- Amine
- Organic oxide
- Alcohol
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework |
Aromatic heteropolycyclic compounds |
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| External Descriptors |
- a small molecule (S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE)
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Physical Properties |
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| State: |
Not Available |
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| Charge: | 0 |
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Melting point: |
Not Available |
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| Experimental Properties: |
Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
Not Available |
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References |
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| References: |
Not Available |
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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