potassium hydrate (1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate

• ChemBase编号: 155264
• 分子式: C10H18KNO10S2
• 平均质量: 415.47892
• 单一同位素质量: 415.00091946
• SMILES: C=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.O.[K+]
• Canonical SMILES: C=CC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.O.[K+]
• InChI: InChI=1S/C10H17NO9S2.K.H2O/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);;1H2/q;+1;/p-1/t5-,7-,8+,9-,10+;;/m1../s1
• InChIKey: IUBVMJHASFBYGW-JMJVLJGISA-M

名称和登记号

名称

• IUPAC标准名: potassium hydrate (1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate
• IUPAC传统名: potassium hydrate sinigrin
• 别名: (-)-Sinigrin hydrate

登记号

• CAS号: 3952-98-5
• MDL号: MFCD00149447
• PubChem SID: 24888357; 24899488; 162249402
• PubChem CID: 23693101

理论计算性质

• Acid pKa: -3.6183476
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -3.8938658
• LogD (pH = 7.4): -3.893876
• Log P: -3.2342296
• 摩尔折射率: 73.5754 cm^3
• 极化性: 30.810299 Å^3
• 极化表面积: 168.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 128 (dec.)(lit.)
• 比旋光度: [α]20/D -17±1°, c = 1% in H2O

安全信息

• RTECS编号: LZ5778000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (TLC)
• 生物来源: from horseradish
• Empirical Formula (Hill Notation): C10H16KNO9S2 · xH2O

详细说明

Sigma Aldrich - 85440

Biochem/physiol Actions
A β-D-thioglucopyranoside occurring in black mustard seeds and horseradish root. Substrate for thioglucosidase.
Application
Sinigrin, a glucosinolate, is used as a systrate to identify, differentiate and characterize myrosinase(s)/thioglucoside glucohydrolase(s)/thioglucosidase(s). Sinigrin is used as a reference material in procedures for the isolation and identification of glucosinolates.

Sigma Aldrich - S1647

Biochem/physiol Actions
A β-D-thioglucopyranoside occurring in black mustard seeds and horseradish root. Substrate for thioglucosidase.