[(2R)-2,3-dihydroxypropoxy][(2S)-3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid

• ChemBase编号: 3117
• 分子式: C22H45O9P
• 平均质量: 484.561061
• 单一同位素质量: 484.28011965
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@H](O)CO
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OC[C@@H](CO)O)O)O
• InChI: InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21+/m1/s1
• InChIKey: BVJSKAUUFXBDOB-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: [(2R)-2,3-dihydroxypropoxy][(2S)-3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid
• IUPAC传统名: (2R)-2,3-dihydroxypropoxy(2S)-3-(hexadecanoyloxy)-2-hydroxypropoxyphosphinic acid
• 别名: Lysophosphatidylglycerol

登记号

• PubChem SID: 160966561; 46508152
• PubChem CID: 46936675; 46936676

理论计算性质

JChem

• Acid pKa: 1.8910573
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.6641995
• LogD (pH = 7.4): 1.6399169
• Log P: 4.0159974
• 摩尔折射率: 121.7175 cm^3
• 极化性: 49.11334 Å^3
• 极化表面积: 142.75 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.57
• LOG S: -5.18
• 溶解度: 3.29e-03 g/l

详细说明

DrugBank - DB03438

Drug information: experimental