[(2R)-2,3-bis(octadecanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

• ChemBase编号: 134208
• 分子式: C45H87O13P
• 平均质量: 867.138241
• 单一同位素质量: 866.58842947
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40-,41-,42+,43-,44-,45-/m1/s1
• InChIKey: FQZQXPXKJFOAGE-KQKURGKFSA-N

名称和登记号

名称

• IUPAC标准名: [(2R)-2,3-bis(octadecanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
• IUPAC传统名: (2R)-2,3-bis(octadecanoyloxy)propoxy[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
• 别名: 1,2-二酰基-sn-甘油-3-磷酸基-(1-D-myo-肌醇); L-α-磷脂酰肌醇 来源于大豆; L-α-Phosphatidylinositol from Glycine max (soybean); 1,2-Diacyl-sn-glycero-3-phospho-(1-D-myo-inositol)

登记号

• CAS号: 97281-52-2
• EC号: 306-553-7
• Beilstein号: 8535268
• PubChem SID: 162228485
• PubChem CID: 15488999

理论计算性质

• Acid pKa: 1.8332553
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 8.417542
• LogD (pH = 7.4): 8.396206
• Log P: 10.77233
• 摩尔折射率: 228.9718 cm^3
• 极化性: 92.689415 Å^3
• 极化表面积: 209.51 Å^2
• 可自由旋转的化学键: 42
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: crude powder

安全信息

• 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: -20°C

产品相关信息

• 纯度: ~50% (TLC); ≥40% (TLC)
• 生物来源: from soybean
• 运输包装: wet ice

详细说明

Sigma Aldrich - P6636

Biochem/physiol Actions
Phospholipid membrane component, precursor of inositol phosphates.
Quality
May contain phosphatidic acid and phosphatidyl ethanolamine

Sigma Aldrich - 79427

Biochem/physiol Actions
Phospholipid membrane component, precursor of inositol phosphates.