(3S)-14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 134209
• 分子式: C18H22O5
• 平均质量: 318.36428
• 单一同位素质量: 318.1467238
• SMILES: C[C@H]1CCCC(=O)CCC/C=C\c2cc(cc(c2C(=O)O1)O)O
• Canonical SMILES: C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O
• InChI: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3-/t12-/m0/s1
• InChIKey: MBMQEIFVQACCCH-MIBUCLJRSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC传统名: (-)-zearalenone
• 别名: 玉米烯酮; F-2 toxin; Zearalenone

登记号

• CAS号: 17924-92-4
• MDL号: MFCD00133085
• Beilstein号: 1350216
• PubChem SID: 162228486; 24902175
• PubChem CID: 12445020

理论计算性质

• Acid pKa: 8.5377245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3737707
• LogD (pH = 7.4): 4.3438344
• Log P: 4.3741655
• 摩尔折射率: 88.3395 cm^3
• 极化性: 33.566185 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 63-34-62
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05; GHS08
• GHS警示词: Danger
• GHS危险声明: H314-H361
• GHS警示性声明: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1759 8/PG 3
• 保存温度: -20°C

药理学性质

• 相关基因信息: mouse ... Esr1(13982)

产品相关信息

• 产品质量级别: PREMIUM

详细说明

Sigma Aldrich - Z2125

Biochem/physiol Actions
Zearalenone, a fungal mycotoxin produced by Fusarium, binds the estrogen receptor (ER) and is uterotropic in the newborn rat. It is a common contaminant in cereal grain used for animal and human food, and exerts an estrogenic activity that modulates/disrupts endocrine function in animals and possibly humans.1