基本情報
- CAS
140198-04-5- 標準SMILES
CC(=O)N(O)CCC[C@@H](C(=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)N(C(=O)[C@@H](C)NC(=O)C1CCN=C(C(Cc2ccc(O)cc2)NC(=O)CCC(N)C(=O)O)N1)C1CCCN(O)C1=O- InChIKey
FXHLBLCQXZGKBG-ZLMDDTCOSA-N- 分子式
- C46H73N13O16
- 平均分子量
- 1,064.1 g/mol
- 単同位体質量
- 1,063.52982329
概要
biogenetic precursor of pyoverdin; structure given in first source
名称と識別子
- 優先名称
- Desferriferribactin
- IUPAC
- 5-[[1-[6-[[(2R)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-1-oxopentan-2-yl]-(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)ethyl]amino]-2-amino-5-oxopentanoic acid
- 英語名
- 4-[[1-[4-[[(1R)-1-[[(1S)-4-(acetyl-hydroxy-amino)-1-[[(2R)-2-[[(2S,3R) -2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydro xy-propanoyl]carbamoyl]butyl]-(1-hydroxy-2-oxo-3-piperidyl)carbamoyl]e thyl]carbamoyl]-3,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)e thyl]carbamoyl]-2-amino-butanoic acid
- 分子式
- C46H73N13O16
- 分子量
- 1064.14932
名称と別名
DesferriferribactinDesferri-ferribactin140198-04-5RefChem:1321745-[[1-[6-[[(2R)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-1-oxopentan-2-yl]-(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)ethyl]amino]-2-amino-5-oxopentanoic acidL-Ornithinamide, N-((2-(1-((4-amino-4-carboxy-1-oxobutyl)amino)-2-(4-hydroxyphenyl)ethyl)-1,4,5,6-tetrahydro-4-pyrimidinyl)carbonyl)-D-alanyl-L-lysyl-L-threonyl-D-seryl-N5-acetyl-N5-hydroxy-N-(1-hydroxy-2-oxo-3-piperidinyl)-, (1(4S-(2(S*,(R*)),4R*)),5(S))-4-[[1-[4-[[(1R)-1-[[(1S)-4-(acetyl-hydroxy-amino)-1-[[(2R)-2-[[(2S,3R) -2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydro xy-propanoyl]carbamoyl]butyl]-(1-hydroxy-2-oxo-3-piperidyl)carbamoyl]e thyl]carbamoyl]-3,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)e thyl]carbamoyl]-2-amino-butanoic acid
物性
構造計算による物性
- XLogP
- -7.9
- 極性表面積
- 464 Ų
- 水素結合供与体数
- 15
- 水素結合受容体数
- 20
- 回転可能結合数
- 29
- 重原子数
- 75
- 形式電荷
- 0
- 複雑度
- 2,030
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