{[(1R,2R,3S,4R,5S,6S)-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

• ChemBase编号: 133727
• 分子式: C41H80O16P2
• 平均质量: 891.011822
• 单一同位素质量: 890.49215974
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O
• InChI: InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36+,37+,38-,39-,40-,41+/m1/s1
• InChIKey: SZPQTEWIRPXBTC-KFOWTEFUSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,2R,3S,4R,5S,6S)-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
• IUPAC传统名: [(1R,2R,3S,4R,5S,6S)-3-{[(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
• 别名: L-α-Phosphatidyl-D-myo-inositol 3-monophosphate, dipalmitoyl

登记号

• MDL号: MFCD02259146
• PubChem SID: 162228004; 24898473
• PubChem CID: 643964

理论计算性质

• Acid pKa: 1.0756804
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): 4.0637617
• LogD (pH = 7.4): 2.9112437
• Log P: 8.87049
• 摩尔折射率: 221.4407 cm^3
• 极化性: 89.7429 Å^3
• 极化表面积: 256.04 Å^2
• 可自由旋转的化学键: 40
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: chloroform: soluble; DMSO: soluble; ethanol: soluble

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

详细说明

Sigma Aldrich - P3953

Substrates
Component of lipid signaling pathway; product of phosphatidylinositol 3-kinase.