3,5-bis[(3S)-3-amino-3-carboxypropyl]-2-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]pyridin-1-ium chloride

• ChemBase编号: 153585
• 分子式: C24H40ClN5O8
• 平均质量: 562.0561
• 单一同位素质量: 561.25654095
• SMILES: c1c(c[n+](c(c1CC[C@@H](C(=O)O)N)CCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N.[Cl-]
• Canonical SMILES: N[C@H](C(=O)O)CCCC[n+]1cc(CC[C@@H](C(=O)O)N)cc(c1CCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N.[Cl-]
• InChI: InChI=1S/C24H39N5O8.ClH/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33;/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37);1H/t16-,17-,18-,19-;/m0./s1
• InChIKey: QPBMCXWKTFGHKA-CHZBJCAMSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-bis[(3S)-3-amino-3-carboxypropyl]-2-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]pyridin-1-ium chloride
• IUPAC传统名: 3,5-bis[(3S)-3-amino-3-carboxypropyl]-2-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]pyridin-1-ium chloride
• 别名: Isodesmosine chloride; 2-(4-Amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium Chloride; Isodesmosine Chloride

登记号

• CAS号: 10059-18-4
• PubChem SID: 162247724
• PubChem CID: 71311683

理论计算性质

• Acid pKa: 1.0397295
• 质子受体: 12
• 质子供体: 8
• LogD (pH = 5.5): -13.82377
• LogD (pH = 7.4): -13.83577
• Log P: -13.8239565
• 摩尔折射率: 133.3518 cm^3
• 极化性: 52.80266 Å^3
• 极化表面积: 257.16 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Pale Yellow Thick Oil

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 99.5%±0.2%
• 生物来源: from bovine neck ligament
• Empirical Formula (Hill Notation): C24H40ClN5O8

详细说明

Sigma Aldrich - I8404

Caution
Extremely hygroscopic, should be stored over silica gel
Preparation Note
Each vial contains 1μmole of purified isodesmosine isolated by solvent extraction and chromatography by method of Starcher et al, and calibrated by UV and amino acid analysis

Toronto Research Chemicals - I815050

A component of elastin. Isodesmosine is extremely hygroscopic and must be stored over a desiccant such as silica gel.

参考文献

• Partridge, S., et al.: Nature, 209, 399 (1966)