5-{[2-({[(2R)-2,3-bis(octadec-9-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)ethyl]carbamoyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase编号: 156513
• 分子式: C62H88NO14P
• 平均质量: 1102.334181
• 单一同位素质量: 1101.59424313
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)c1ccc(c(c1)C(=O)O)c1c2ccc(cc2oc2cc(=O)ccc12)O)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OCCNC(=O)c1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O)O
• InChI: InChI=1S/C62H88NO14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-58(66)73-46-51(76-59(67)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47-75-78(71,72)74-42-41-63-61(68)48-35-38-52(55(43-48)62(69)70)60-53-39-36-49(64)44-56(53)77-57-45-50(65)37-40-54(57)60/h17-20,35-40,43-45,51,64H,3-16,21-34,41-42,46-47H2,1-2H3,(H,63,68)(H,69,70)(H,71,72)/t51-/m1/s1
• InChIKey: FDMHSBDQHQOSAH-NLXJDERGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-({[(2R)-2,3-bis(octadec-9-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)ethyl]carbamoyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC传统名: 5-[(2-{[(2R)-2,3-bis(octadec-9-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}ethyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• 别名: L-β,γ-二油酰基-α-脑磷脂，经荧光素标记; N-(荧光素-5-羰基)-1,2-二油酰基-sn-甘油基-3-磷酸乙醇胺; 磷酸酰乙醇胺 18:1，经荧光素标记; 1,2-二油酰基-sn-甘油基-3-磷酸乙醇胺，经荧光素标记; L-β,γ-Dioleoyl-α-cephaline, fluorescein-labeled; N-(Fluorescein-5-carbonyl)-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine; Phosphatidylethanolamine 18:1, fluorescein-labeled; 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, fluorescein-labeled

登记号

• MDL号: MFCD06798205
• PubChem SID: 162250650; 24886792
• PubChem CID: 16218497

理论计算性质

• Acid pKa: 1.8540423
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 10.772772
• LogD (pH = 7.4): 8.475422
• Log P: 13.882155
• 摩尔折射率: 319.11 cm^3
• 极化性: 118.8853 Å^3
• 极化表面积: 221.29 Å^2
• 可自由旋转的化学键: 44
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 483 nm; λem 518 nm in methanol

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: ≥98.0% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C62H88NO14P