trisodium 2-hydroxy-1-methylpropane-1,2,3-tricarboxylate

• ChemBase编号: 153225
• 分子式: C7H7Na3O7
• 平均质量: 272.09559
• 单一同位素质量: 271.98848541
• SMILES: CC(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CC(C(C(=O)[O-])C)(C(=O)[O-])O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C7H10O7.3Na/c1-3(5(10)11)7(14,6(12)13)2-4(8)9;;;/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3
• InChIKey: HPLKAWNRQOHUKD-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium 2-hydroxy-1-methylpropane-1,2,3-tricarboxylate
• IUPAC传统名: trisodium 2-methylcitrate
• 别名: Trisodium (2RS,3SR)-3-carboxy-3-hydroxy-2-methyl-pentanedioate; Trisodium (2RS,3RS)-2-methylcitrate

登记号

• MDL号: MFCD16875437
• PubChem SID: 162247364
• PubChem CID: 71311617

理论计算性质

• Acid pKa: 3.1832433
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.1271653
• LogD (pH = 7.4): -8.7069
• Log P: -0.7797012
• 摩尔折射率: 72.7097 cm^3
• 极化性: 15.894152 Å^3
• 极化表面积: 140.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥85% (mixture of diastereomers, NMR)
• 杂质: ≤5% water
• 品质说明: mixture of diastereomers
• Empirical Formula (Hill Notation): C7H7Na3O7

详细说明

Sigma Aldrich - 59464

Biochem/physiol Actions
MCA is a diagnostic marker metabolite which cumulates in body fluids of patients suffering from the following inherited metabolic diseases: propionic acidemia (PA), methylmalonic aciduris (MMA), holocarboxylase synthetase deficiency (HCSD)1,2. There MCA occurs as a mixture of (2S,3S)- and (2R,3S)-stereoisomers.