potassium 2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-2,8-dioxaspiro[5.5]undecan-4-yl}butyl)-5-methyl-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-2,10-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoate

• ChemBase编号: 133853
• 分子式: C46H71KO13
• 平均质量: 871.14644
• 单一同位素质量: 870.45317401
• SMILES: CC1C(CC2(CCCOC2)CO1)C(C)CC(C1C(=C)C(C2C(O1)CCC1(O2)CCC(O1)(C)/C=C/C(C)C1CC(=CC2(O1)C(CCC(O2)(C)CC(C)(C(=O)[O-])O)O)C)O)O.[K+]
• Canonical SMILES: CC1=CC2(OC(C1)C(/C=C/C1(C)CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1CC3(CCCOC3)COC1C)C)O)C)OC(C)(CCC2O)CC(C(=O)[O-])(O)C.[K+]
• InChI: InChI=1S/C46H72O13.K/c1-27-20-35(56-46(22-27)36(48)12-15-42(7,59-46)24-43(8,52)40(50)51)28(2)10-14-41(6)17-18-45(58-41)16-11-34-39(57-45)37(49)30(4)38(55-34)33(47)21-29(3)32-23-44(26-54-31(32)5)13-9-19-53-25-44;/h10,14,22,28-29,31-39,47-49,52H,4,9,11-13,15-21,23-26H2,1-3,5-8H3,(H,50,51);/q;+1/p-1/b14-10+
• InChIKey: CWKZDWKRECTBCU-KMZJGFRYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-2,8-dioxaspiro[5.5]undecan-4-yl}butyl)-5-methyl-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-2,10-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoate
• IUPAC传统名: potassium 2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-2,8-dioxaspiro[5.5]undecan-4-yl}butyl)-5-methyl-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-2,10-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoate
• 别名: OA; Okadaic acid potassium salt from Prorocentrum concavum

登记号

• CAS号: 155751-72-7
• MDL号: MFCD00214356
• PubChem SID: 162228130; 24898050
• PubChem CID: 71308728

理论计算性质

• Acid pKa: 3.8163621
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 3.0237901
• LogD (pH = 7.4): 1.4553908
• Log P: 4.710184
• 摩尔折射率: 231.0616 cm^3
• 极化性: 87.44037 Å^3
• 极化表面积: 185.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble; ethanol: soluble; H2O: soluble0.1 mg/mL
• 外观: white powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 23/24/25-38
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H315-H331
• GHS警示性声明: P261-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (HPLC)

详细说明

Sigma Aldrich - O7885

Biochem/physiol Actions
Dinoflagellate toxin and an ionophore-like polyether derivative of a 38 carbon, fatty acid. Readily enters cells. Inhibitor of type 1 and type 2A protein phosphatases. Does not inhibit tyrosine phosphatases, alkaline phosphatases or acid phosphatase. Known tumor promotor. Used to study various cellular processes including cell cycle, apoptosis, nitric oxide metabolism and calcium signaling.