Di(octadecanoyloxy)alumanyl octadecanoate

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: Di(octadecanoyloxy)alumanyl octadecanoate
• 化学式: C₅₄H₁₀₅AlO₆
• 分子量: 877.4
• InChiKey: CEGOLXSVJUTHNZ-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  14.61
• 重原子数：
  61
• 可旋转键数：
  45
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  120
• 氢给体数：
  0
• 氢受体数：
  6

ADMET

代谢

铝通过口服或吸入暴露后吸收不良，基本上不通过皮肤吸收。铝的生物利用度受到铝化合物的影响，以及存在可以与铝形成络合物并增强或抑制其吸收的饮食成分的影响。铝在血液中与各种配体结合并分布到每个器官，其中在骨骼和肺组织中浓度最高。在生物体中，铝被认为存在四种不同的形式：作为自由离子，作为低分子量络合物，作为物理结合的大分子络合物，以及作为共价结合的大分子络合物。吸收的铝主要在尿液中排泄，其次是在胆汁中，而未吸收的铝则在粪便中排泄。(L739)

Aluminum is poorly absorbed following either oral or inhalation exposure and is essentially not absorbed dermally. The bioavailability of aluminum is strongly influenced by the aluminum compound and the presence of dietary constituents which can complex with aluminum and enhance or inhibit its absorption. Aluminum binds to various ligands in the blood and distributes to every organ, with highest concentrations found in bone and lung tissues. In living organisms, aluminum is believed to exist in four different forms: as free ions, as low-molecular-weight complexes, as physically bound macromolecular complexes, and as covalently bound macromolecular complexes. Absorbed aluminum is excreted principally in the urine and, to a lesser extent, in the bile, while unabsorbed aluminum is excreted in the faeces. (L739)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

铝的主要靶器官是中枢神经系统和骨骼。铝与饮食中的磷结合，并影响胃肠道对磷的吸收。体内磷负荷的减少会导致骨软化（由于骨骼矿化缺陷导致的骨质疏松）和佝偻病。铝的神经毒性被认为涉及多种机制。细胞骨架蛋白功能的变化，如磷酸化、蛋白水解、运输和合成的改变，被认为是其中一个原因。铝可能通过影响血脑屏障的通透性、胆碱能活性、信号转导途径、脂质过氧化以及损害神经元谷氨酸一氧化氮-环磷酸鸟苷酸途径，以及由于类似的配位化学性质和随后的竞争性相互作用而干扰必需微量元素的代谢，从而诱导神经行为效应。有研究表明，铝与雌激素受体的相互作用增加了雌激素相关基因的表达，从而促进了乳腺癌的进展（A235），但研究尚未能够建立铝与乳腺癌风险增加之间的明确联系（A15468）。某些铝盐通过激活炎症小体来诱导免疫反应。（L739, A235, A236）

The main target organs of aluminum are the central nervous system and bone. Aluminum binds with dietary phosphorus and impairs gastrointestinal absorption of phosphorus. The decreased phosphate body burden results in osteomalacia (softening of the bones due to defective bone mineralization) and rickets. Aluminum's neurotoxicity is believed to involve several mechanisms. Changes in cytoskeletal protein functions as a results of altered phosphorylation, proteolysis, transport, and synthesis are believed to be one cause. Aluminum may induce neurobehavioral effects by affecting permeability of the blood-brain barrier, cholinergic activity, signal transduction pathways, lipid peroxidation, and impair neuronal glutamate nitric oxide-cyclic GMP pathway, as well as interfere with metabolism of essential trace elements because of similar coordination chemistries and consequent competitive interactions. It has been suggested that aluminum's interaction with estrogen receptors increases the expression of estrogen-related genes and thereby contributes to the progression of breast cancer (A235), but studies have not been able to establish a clear link between aluminum and increased risk of breast cancer (A15468). Certain aluminum salts induce immune responses by activating inflammasomes. (L739, A235, A236)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌性证据

A4；不可分类为人类致癌物。/铝金属和难溶化合物/

A4; Not classifiable as a human carcinogen. /Aluminum metal and insoluble compounds/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌物分类

未列于国际癌症研究机构(IARC)名录。国际癌症研究机构将铝生产归类为对人类致癌(第1组)，但并未指认铝本身是人类致癌物。(L135)有人提出铝制止汗剂的使用与乳腺癌风险增加之间存在关联(A235)，但研究并未能确立明确的联系(A15468)。

Not listed by IARC. IARC classified aluminum production as carcinogenic to humans (Group 1), but did not implicate aluminum itself as a human carcinogen. (L135) A link between use of aluminum-containing antiperspirants and increased risk of breast cancer has been proposed (A235), but studies have not been able to establish a clear link (A15468).

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 健康影响

铝针对神经系统，导致神经系统性能下降，并与血脑屏障功能改变有关。体内铝的积累可能导致骨骼或脑部疾病。高水平的铝与阿尔茨海默病有关。少数人对铝过敏，在接触或摄入含有铝的产品时，会经历接触性皮炎、消化紊乱、呕吐或其他症状。

Aluminum targets the nervous system and causes decreased nervous system performance and is associated with altered function of the blood-brain barrier. The accumulation of aluminum in the body may cause bone or brain diseases. High levels of aluminum have been linked to Alzheimer's disease. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (L739, L740)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

口服（L739）；吸入（L739）

Oral (L739) ; inhalation (L739)

来源:Toxin and Toxin Target Database (T3DB)

反应信息

• 作为反应物：
  描述：

  Di(octadecanoyloxy)alumanyl octadecanoate 、 lithium stearate 以 poly(ethylene brassylate) 为溶剂， 200.0~314.0 ℃ 、1.78 kPa 条件下， 以Ethylene brassylate was obtained (40 mls during the first hour) in an 88.9 percent yield的产率得到十三烷二酸环乙撑酯
  参考文献：
  名称：

  Process for the production of macrocyclic esters and lactones utilizing

  摘要：

  提供了一种用混合金属催化剂热解聚酯以产生大环化合物的过程。有用的混合金属催化剂包括铝烷氧基或铝羧酸盐和碱金属或镁烷氧基或羧酸盐，或其双金属盐。使用本发明的混合金属催化剂可获得高产率和增强的反应速率。

  公开号：

  US04499288A1
• 作为产物：
  描述：

  Aluminium dihydrogen triphosphate dihydrate 、 sodium stearate 、 铝 以 水 为溶剂， 反应 1.0h， 生成 Di(octadecanoyloxy)alumanyl octadecanoate
  参考文献：
  名称：

  Anticorrosive pigment composition and an anticorrosive coating

  摘要：

  一种防腐蚀颜料组合物，包括（A）略微水溶性的缩聚磷酸盐和（B）至少一种从锌化合物、硼酸化合物和铅化合物中选择的化合物，其中（A）和（B）中的至少一种已被化学修饰。

  公开号：

  US04966630A1
• 作为试剂：
  描述：

  、 Di(octadecanoyloxy)alumanyl octadecanoate 、 sodium stearate 、 在 Di(octadecanoyloxy)alumanyl octadecanoate 、 Di(octadecanoyloxy)lead 十三烷二酸环乙撑酯 作用下， 反应 5.0h， 以ethylene brassylate was obtained after 1 hour的产率得到十三烷二酸环乙撑酯
  参考文献：
  名称：

  Process for the production of macrocyclic esters and lactones utilizing

  摘要：

  由铝烷氧化物或铝羧酸盐与碱金属或镁烷氧化物或羧酸盐混合而成的混合金属化合物是用于热解聚酯以产生大环化合物的有用催化剂。在已知的热解程序中，利用这些混合金属催化剂可以实现高产率和增强反应速率。

  公开号：

  US04393223A1

文献信息

• Electrosynthesis of metal carboxylates
  申请人：Huls America Inc.

  公开号：US05443698A1

  公开（公告）日：1995-08-22

  The invention relates to a method of synthesizing a metal carboxylate comprising: (a) placing an anode and a cathode in contact with an emulsion, wherein said anode includes a metal which, during electrolysis, reacts with a carboxylic acid to form a metal carboxylate, wherein the cathode comprises a material inert to the electrolytic reaction, and the emulsion comprises a carboxylic acid, an aqueous phase which includes an electrolyte, and an organic phase; and, (b) passing a current between the anode and cathode to effect an electrolytic reaction between the metal of the anode and the carboxylic acid to form the metal carboxylate.

  本发明涉及一种合成金属羧酸盐的方法，包括：(a)将阳极和阴极与乳液接触，其中所述阳极包括一种金属，该金属在电解过程中与羧酸反应形成金属羧酸盐，所述阴极包括对电解反应惰性的材料，所述乳液包括羧酸、包括电解质的水相和有机相；以及(b)在阳极和阴极之间通过电流，使得阳极的金属与羧酸发生电解反应，从而形成金属羧酸盐。
• Method of making metal 8-quinolinolato complexes
  申请人：3M Innovative Properties Company

  公开号：US20020040143A1

  公开（公告）日：2002-04-04

  A method for making metal (8-quinolinolate) complexes from air and moisture stable reagents is described. For example, the making of aluminum tris(quinolinolates), such as tris(8-hydroxyquinolinato), from aluminum (III) carboxylates, such as aluminum lactate and aluminum stearate, is described. Examples of bis and tris metal (8-quinolinolates) as well as single and mixed ligand complexes are given.

  本文描述了一种从空气和湿度稳定的试剂中制备金属（8-喹啉酮）配合物的方法。例如，描述了从铝（III）羧酸盐，如乳酸铝和硬脂酸铝，制备三（8-羟基喹啉酮）铝等铝三（喹啉酮）配合物的方法。给出了双和三金属（8-喹啉酮）以及单一和混合配体配合物的例子。
• Treatment of diarrhoea
  申请人：Beecham Group p.l.c.

  公开号：US04520014A1

  公开（公告）日：1985-05-28

  Vasoconstrictor .alpha.-adrenergic agonists of formula (I) A-B-C (I) wherein, A is a 2-imidazoline group or a guanidine group; B is a chemical bond or a linking group one or two atoms in length; and C is a C.sub.6-10 mono- or bi-cyclic group which is either an aromatic group, a heteroaromatic group containing only one hetero-atom, or a group containing an aromatic moiety; and which group C may be substituted by C.sub.1-4 alkyl, C.sub.1-4 alkoxy, halogen or hydroxyl; or salts thereof, are useful in the treatment and prevention of diarrhoea in livestock. Compositions of these compounds are described.

  血管收缩剂.alpha.-肾上腺素受体激动剂的公式(I) A-B-C (I)，其中，A是2-咪唑啉基团或胍基团；B是一个化学键或长度为一或两个原子的连接基团；C是C.sub.6-10单环或双环基团，可以是芳香基团，只含有一个杂原子的杂芳基团，或含有芳香基的基团；基团C可以被C.sub.1-4烷基，C.sub.1-4烷氧基，卤素或羟基取代；或其盐，在畜牧业中治疗和预防腹泻有用。描述了这些化合物的组成。
• Modified polyamides, polyamide compositions, and method for making same
  申请人：——

  公开号：US20040030057A1

  公开（公告）日：2004-02-12

  The invention concerns modified polyamides, and more particularly polyamides comprising units of the type obtained by reacting a diacid on a diamine, modified by a multifunctional compound. Finished articles formed from said polyamides or from compositions based on said polyamides exhibit excellent mechanical properties, as well as a very good surface appearance. The inventive modified polyamide is obtained by mixing in melted state polyamides of different types, in the presence of a multifunctional compound.

  本发明涉及改性聚酰胺，更具体地说，涉及包含通过将二酸与二胺反应获得的单元，经多功能化合物改性的聚酰胺。由该聚酰胺或基于该聚酰胺的组合物制成的成品表现出优异的机械性能，以及非常好的表面外观。所述改性聚酰胺是通过在熔融状态下混合不同类型的聚酰胺，在多功能化合物的存在下获得的。
• Treatment of diarrhoea with 2-aminoimidazoline derivatives
  申请人：Beecham Group p.l.c.

  公开号：US04558063A1

  公开（公告）日：1985-12-10

  Compounds A--B--C wherein A is 2 imidazolinyl or N-alkyl derivative thereof, B is oxygen, sulphur, CR.sup.1 R.sup.2 wherein R.sup.1 and R.sup.2 are hydrogen or alkyl, or NR.sup.3 wherein R.sup.3 is hydrogen or alkyl, and C is a 5- or 6- membered carbo- or heterocyclic group having a nitrogen containing substituent and up to two other substituents, are useful in treatment of diarrhoea or scours. Certain compounds A--B--C are novel.

  化合物A-B-C，其中A是2-咪唑啉基或其N-烷基衍生物，B是氧、硫、CR.sup.1R.sup.2，其中R.sup.1和R.sup.2是氢或烷基，或NR.sup.3，其中R.sup.3是氢或烷基，C是一种含氮取代基和最多两个其他取代基的5-或6-成员的碳或杂环族，可用于治疗腹泻或痢疾。某些化合物A-B-C是新颖的。

表征谱图