基本情報
- 標準SMILES
C[S+](CCC(=O)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O- InChIKey
UOKVQQMBGVMXPU-CJPDYEHRSA-N- 分子式
- C15H19N5O6S
- 平均分子量
- 397.4 g/mol
- 単同位体質量
- 397.10560452
概要
S-adenosyl-4-methylthio-2-oxobutanoate is a sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a carboxylic acid anion and a sulfonium betaine. It is functionally related to a 4-methylthio-2-oxobutanoate. It is a conjugate base of a S-adenosyl-4-methylthio-2-oxobutanoic acid.
名称と識別子
- 優先名称
- S-adenosyl-4-methylthio-2-oxobutanoate
- IUPAC
- 4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]-2-oxobutanoate
名称と別名
S-adenosyl-4-methylthio-2-oxobutanoate4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoateS-adenosyl-4-methylsulfanyl-2-oxobutanoate4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]-2-oxobutanoate4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoateCHEBI:16490DTXSID401344740Q27101938
データベース識別子
- PubChem CID
- 5459852
- DTXSID
DTXSID401344740- ChEBI
CHEBI:16490- Nikkaji
- J1.970.438F
物性
構造計算による物性
- XLogP
- -0.2
- 極性表面積
- 178 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 10
- 回転可能結合数
- 6
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 565
関連反応
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