基本情報
- CAS
152166-40-0- 標準SMILES
CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CSC(c3ccccc3O)=N2)N1- InChIKey
JHYVWAMMAMCUIR-VQNLDRKJSA-N- 分子式
- C21H27N3O4S3
- 平均分子量
- 481.7 g/mol
- 単同位体質量
- 481.11636987
概要
Yersiniabactin is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a monocarboxylic acid, a member of phenols, a member of thiazolidines and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-).
名称と識別子
- 優先名称
- Yersiniabactin
- IUPAC
- (4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
- 英語名
- 4-Thiazolecarboxylic acid, 2-[(2S)-2-[(4R)-2-[(4R)-4,5-dihydro-2-(2-hydroxyphenyl)-4-thiazolyl]-4-thiazolidinyl]-2-hydroxy-1,1-dimethylethyl]-4,5-dihydro-4-methyl-, (4S)-
- 分子式
- C21H27N3O4S3
- 分子量
- 481.65
名称と別名
Yersiniabactin152166-40-0CHEBI:29707DTXSID501029725(4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid(4S)-2-((1S)-1-hydroxy-1-((4R)-2-((4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazolidin-4-yl)-2-methylpropan-2-yl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid(4S)-2-((2S)-2-hydroxy-1,1-dimethyl-2-((4R)-2-((2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)thiazolidin-4-yl)thiazolidin-4-yl)ethyl)-4-methyl-5H-thiazole-4-carboxylic acid(4S)-2-[(2S)-2-hydroxy-1,1-dimethyl-2-[(4R)-2-[(2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)thiazolidin-4-yl]thiazolidin-4-yl]ethyl]-4-methyl-5H-thiazole-4-carboxylic acidRefChem:195630DTXCID601514941CHEMBL1221692C12038
名称をさらに表示
4-Thiazolecarboxylic acid, 2-[(2S)-2-[(4R)-2-[(4R)-4,5-dihydro-2-(2-hydroxyphenyl)-4-thiazolyl]-4-thiazolidinyl]-2-hydroxy-1,1-dimethylethyl]-4,5-dihydro-4-methyl-, (4S)-
物性
構造計算による物性
- XLogP
- 0
- 極性表面積
- 190 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 10
- 回転可能結合数
- 6
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 777
物理化学的性質
- 沸点
- 718.3 · 718.3±70.0 °C(Predicted)
- 比重(密度)
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 1.1 · 1.10±0.40(Predicted)
化学と産業
薬理情報
MeSH Pharmacological ClassificationLow-molecular-weight compounds produced by microorganisms that aid in the transport and sequestration of ferric iron. (The Encyclopedia of Molecular Biology, 1994)
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