(3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

• ChemBase编号: 159592
• 分子式: C16H10O6
• 平均质量: 298.247
• 单一同位素质量: 298.04773804
• SMILES: c12c(cc(c3c1oc(=O)c1c3CCC1=O)O)O[C@@H]1[C@H]2C=CO1
• Canonical SMILES: O=C1CCc2c1c(=O)oc1c2c(O)cc2c1[C@@H]1C=CO[C@@H]1O2
• InChI: InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2/t7-,16+/m0/s1
• InChIKey: NRCXNPKDOMYPPJ-HYORBCNSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0^2,^9.0^3,^7.0^1^3,^1^7]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
• IUPAC传统名: (3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0^2,^9.0^3,^7.0^1^3,^1^7]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
• 别名: (6aR,9aS)-2,3,6a,9a-Tetrahydro-4-hydroxycyclopenta[c]furo[3’,2’:4,5]furo[2,3-h][1]benzopyran-1,11-dione; Aflatoxin P1

登记号

• CAS号: 32215-02-4
• PubChem SID: 162253727
• PubChem CID: 5484726

理论计算性质

• Acid pKa: 6.898373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4215943
• LogD (pH = 7.4): 0.8276717
• Log P: 1.4384868
• 摩尔折射率: 74.1028 cm^3
• 极化性: 28.301748 Å^3
• 极化表面积: 82.06 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

• 溶解度: Methanol
• 外观: Pale Yellow Solid
• 熔点: >240°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A357520

The oxidative metabolite of Aflatoxin B1; shows the highest risck of hepatocellular carcinoma.

参考文献

• Wong, Z., et al.: Toxicol. Appl. Pharmacol., 55, 115 (1980)
• Yu, M., et al.: Cancer Res., 51, 5621 (1980)
• Imaoka, S., et al.: Carcinogenesis, 14, 117 (1980)
• Aguilar, F., et al.: Science, 264, 1317 (1980)