(5R,6S,7S,8S)-5,6,7,8-tetrahydroxy-1,3-dioxa-2-calcacyclononane-4,9-dione tetrahydrate

• ChemBase编号: 132072
• 分子式: C6H16CaO12
• 平均质量: 320.26204
• 单一同位素质量: 320.02676693
• SMILES: [C@@H]1([C@@H]([C@@H](C(=O)O[Ca]OC(=O)[C@@H]1O)O)O)O.O.O.O.O
• Canonical SMILES: O[C@H]1[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H]1O.O.O.O.O
• InChI: InChI=1S/C6H10O8.Ca.4H2O/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;;;/h1-4,7-10H,(H,11,12)(H,13,14);;4*1H2/q;+2;;;;/p-2/t1-,2-,3-,4+;;;;;/m0...../s1
• InChIKey: ZQWFSIZRQANUDA-WQMSYZFBSA-L

名称和登记号

名称

• IUPAC标准名: (5R,6S,7S,8S)-5,6,7,8-tetrahydroxy-1,3-dioxa-2-calcacyclononane-4,9-dione tetrahydrate
• IUPAC传统名: (5R,6S,7S,8S)-5,6,7,8-tetrahydroxy-1,3-dioxa-2-calcacyclononane-4,9-dione tetrahydrate
• 别名: Calcium D-saccharate tetrahydrate; D-Glucaric acid calcium salt; D-Saccharic acid calcium salt; Calcium D-glucarate; Calcium D-saccharate tetrahydrate; D-Saccharic acid calcium salt tetrahydrate

登记号

• CAS号: 5793-89-5
• EC号: 227-334-1
• MDL号: MFCD00150704
• Beilstein号: 3821334
• PubChem SID: 24852730; 24899425; 162226349
• PubChem CID: 16211545

理论计算性质

• Acid pKa: 11.38257
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.4574006
• LogD (pH = 7.4): -3.4574451
• Log P: -3.4574
• 摩尔折射率: 36.2832 cm^3
• 极化性: 18.384533 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]20/D +20.5±2°, c = 6% in 5 M HCl

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98.5-102% (KT)
• Empirical Formula (Hill Notation): C6H8CaO8 · 4H2O

详细说明

Sigma Aldrich - 21236

Application
D-Saccharate (D-glucaric acid) is used to study its potential chemopreventive properties and anti-oxidative properties at the level of peroxynitrite-induced damages.
Biochem/physiol Actions
Calcium glucarate is a constituent of many fruits (apples, citrus fruits) and cruciferous vegetables. Inhibits β-glucuronidase, a phase II enzyme that is elevated in some hormone-dependent cancers of the breast, prostate, and colon.

Sigma Aldrich - S0125

Application
D-Saccharate (D-glucaric acid) is used to study its potential chemopreventive properties and anti-oxidative properties at the level of peroxynitrite-induced damages.
Biochem/physiol Actions
Calcium glucarate is a constituent of many fruits (apples, citrus fruits) and cruciferous vegetables. Inhibits β-glucuronidase, a phase II enzyme that is elevated in some hormone-dependent cancers of the breast, prostate, and colon.