Bacillibactin
基本情報
- CAS
95536-04-2- 標準SMILES
C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O- InChIKey
RCQTVEFBFUNTGM-BDVHUIKKSA-N- 分子式
- C39H42N6O18
- 平均分子量
- 882.8 g/mol
- 単同位体質量
- 882.25555851
概要
Corynebactin is a crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has a role as a metabolite and a bacterial metabolite. It is a member of catechols, a crown compound and a macrocyclic lactone.
名称と識別子
- 優先名称
- Bacillibactin
- IUPAC
- N-[2-[[(2R,3S,6R,7S,10R,11S)-7,11-bis[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-2-oxoethyl]-2,3-dihydroxybenzamide
- 英語名
- beta-lipotropin, Gln(9)-
- 分子式
- C39H42N6O18
- 分子量
- 0
名称と別名
CorynebactinBacillibactin95536-41-736PG6K45CPCHEBI:31432DTXSID101045559N,N',N''-{[(2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[imino(2-oxoethane-2,1-diyl)]}tris(2,3-dihydroxybenzamide)N-(2-(((2R,3S,6R,7S,10R,11S)-7,11-BIS((2-((2,3-DIHYDROXYBENZOYL)AMINO)ACETYL)AMINO)-2,6,10-TRIMETHYL-4,8,12-TRIOXO-1,5,9-TRIOXACYCLODODEC-3-YL)AMINO)-2-OXOETHYL)-2,3-DIHYDROXYBENZAMIDEN-[2-[[(2R,3S,6R,7S,10R,11S)-7,11-bis[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-2-oxoethyl]-2,3-dihydroxybenzamideN,N',N''-(((2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(imino(2-oxoethane-2,1-diyl)))tris(2,3-dihydroxybenzamide)RefChem:916647DTXCID101527484
名称をさらに表示
95536-04-2N,N',N''-((((2R,3S,6R,7S,10R,11S)-2,6,10-Trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(azanediyl))tris(2-oxoethane-2,1-diyl))tris(2,3-dihydroxybenzamide)9-Gln-beta-lipotropinbeta-Lipotropin, gln(9)-9-Glutamine-beta-lipotropinbeta-Lipotropin, glutamine(9)-UNII-36PG6K45CPorb3212139
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 375 Ų
- 水素結合供与体数
- 12
- 水素結合受容体数
- 18
- 回転可能結合数
- 12
- 重原子数
- 63
- 形式電荷
- 0
- 複雑度
- 1,510
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