テイコプラニンA3-1
Ristomycin A aglycone, 34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosyl-
基本情報
- CAS
93616-27-4- 標準SMILES
CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(O)c3)Oc3cc4cc(c3)[C@@H](NC(=O)[C@H]3NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O4)NC(=O)[C@H](N)c4ccc(O)c(c4)Oc4cc(O)cc3c4)C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O- InChIKey
DYTVXQIVJILNOQ-PIRWUWTNSA-N- 分子式
- C72H69ClN8O28
- 平均分子量
- 1,529.8 g/mol
- 単同位体質量
- 1,528.3909813
名称と識別子
- 優先名称
- Ristomycin A aglycone, 34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosyl-
- IUPAC
- (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-15-chloro-5,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
- 現地名
- テイコプラニンA3-1
- 英語名
- Teicoplanin A3-1
- 分子式
- C72H68Cl2N8O28
- 分子量
- 1564.25
名称と別名
RISTOMYCIN A AGLYCONE, 34-O-(2-(ACETYLAMINO)-2-DEOXY-.BETA.-D-GLUCOPYRANOSYL)-22,31-DICHLORO-7-DEMETHYL-64-O-DEMETHYL-19-DEOXY-42-O-.ALPHA.-D-MANNOPYRANOSYL-34-O-[2-(アセチルアミノ)-2-デオキシ-β-D-グルコピラノシル]-22,31-ジクロロ-7-デメチル-64-O-デメチル-19-デオキシ-42-O-α-D-マンノピラノシルリストマイシンAアグリコンテイコプラニンA3-1L 17054Teicoplanin A3-1Teicoplanin A3-1 (Antibiotic L 17054)Teicoplanin A3-1 DISCONTINUED. Please see T01550034-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-α-D-mannopyranosyl-ristomycinAaglyconeRistomycin A aglycone, 34-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-α-D-mannopyranosyl-
データベース識別子
- CAS
93616-27-4- PubChem CID
- 169490702
物性
構造計算による物性
- XLogP
- -2.4
- 極性表面積
- 574 Ų
- 水素結合供与体数
- 21
- 水素結合受容体数
- 29
- 回転可能結合数
- 8
- 重原子数
- 109
- 形式電荷
- 0
- 複雑度
- 3,250
物理化学的性質
- 比重(密度)
- 1.8 · 1.80±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- Soluble in ethanol;Soluble in methanol;Soluble in DMSO;Soluble in dimethyl formamide
- 外見
- solid
- 酸解離定数(Pka)
- 2.88 · 2.88±0.40(Predicted)
化学と産業
応用分野
使用Teicoplanin A3-1 is a minor polar analogue of a family of lipoglycopeptides produced by Actinoplanes teichomyceticus. Teicoplanins possess potent broad spectrum antibiotic activity against Gram positive bacteria, including MRSA and E. faecalis. Teicoplanin A3-1 is the common degradation product of teicoplanins A2-1 to 5, resulting from cleavage of the lipoaminoglycoside substituents.
補足説明
定義ChEBI: A glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido- -deoxy-beta-D-glucoside.
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