3-(5-{[3-(2-carboxyethyl)-5-{[3-(2-carboxyethyl)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid

• ChemBase编号: 127758
• 分子式: C40H46N4O17
• 平均质量: 854.80984
• 单一同位素质量: 854.28579603
• SMILES: O=C(O)Cc1c(c[nH]c1Cc1c(c(c([nH]1)Cc1[nH]c(c(c1CCC(=O)O)CC(=O)O)Cc1c(c(c([nH]1)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O
• Canonical SMILES: OCc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]cc(c1CC(=O)O)CCC(=O)O
• InChI: InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
• InChIKey: WDFJYRZCZIUBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(2-carboxyethyl)-5-{[3-(2-carboxyethyl)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid
• IUPAC传统名: 3-(5-{[3-(2-carboxyethyl)-5-{[3-(2-carboxyethyl)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid
• 别名: Hydroxymethylbilane

登记号

• CAS号: 73023-76-4
• PubChem SID: 162222076
• PubChem CID: 788
• CHEBI ID: 16645
• CHEMBL: 273676
• Chemspider ID: 767
• 医学主题词(MeSH): hydroxymethylbilane
• 维基百科标题: Hydroxymethylbilane

理论计算性质

• Acid pKa: 3.2539437
• 质子受体: 17
• 质子供体: 13
• LogD (pH = 5.5): -9.557481
• LogD (pH = 7.4): -23.185305
• Log P: 0.96725667
• 摩尔折射率: 209.9212 cm^3
• 极化性: 79.13051 Å^3
• 极化表面积: 381.79 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false