7,8-二羟基-9,10-环氧-7,8,9,10-四氢苯并[A]芘 | 55097-80-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 中文名称: 7,8-二羟基-9,10-环氧-7,8,9,10-四氢苯并[A]芘
• 英文名称: (+/-)-r-7,t-8-dihydroxy-t-9,t-10-epoxy-7,8,9,10-tetrahydrobenzopyrene
• 英文别名: r-7,t-8,dihydroxy-t-9,10-epoxy-7,8,9,10-tetrahydrobenzopyrene；(+/-)-r-7,t-8-dihydroxy-t-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene (anti)；(+/-)anti-benzopyrene-7,8-dihydrodiol-9,10-epoxide；r-7,t-8-dihydroxy-t-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene；7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene；benzo[a]pyrene-r-7,t-8-dihydrodiol-t-9,10-epoxide；Benzo(a)pyrene diol epoxide；4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
• CAS: 55097-80-8
• 化学式: C₂₀H₁₄O₃
• 分子量: 302.329
• InChiKey: DQEPMTIXHXSFOR-UHFFFAOYSA-N

物化性质

• 沸点：
  594.2±50.0 °C(Predicted)
• 密度：
  1.569

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  53
• 氢给体数：
  2
• 氢受体数：
  3

ADMET

代谢

苯并(a)芘二醇环氧物是7,8-二氢苯并[a]芘-7,8-二醇的人类已知代谢物。

Benzo(a)pyrene diol epoxide is a known human metabolite of 7,8-Dihydrobenzo[a]pyrene-7,8-diol.

来源:NORMAN Suspect List Exchange

安全信息

• 海关编码：
  2932999099

反应信息

• 作为反应物：
  描述：

  7,8-二羟基-9,10-环氧-7,8,9,10-四氢苯并[A]芘 在 DNA 作用下， 生成 7,8,9,10-四羟基四氢苯并(a)芘
  参考文献：
  名称：

  激光诱导的室温磷光检测苯并[a] py-DNA加合物。

  摘要：

  DOI：

  10.1021/ac00135a006
• 作为产物：
  描述：

  苯并(a)芘-7,8-二醇 生成 7,8-二羟基-9,10-环氧-7,8,9,10-四氢苯并[A]芘
  参考文献：
  名称：

  ALONSO, E., EINSTEIN QUART., 5,(1987) N 3, 90-94

  摘要：

  DOI：

文献信息

• Thermostable UvrA and UvrB polypeptides and methods of use
  申请人：Board of Regents, The University of Texas System

  公开号：US20030073113A1

  公开（公告）日：2003-04-17

  The present invention provides thermostabile UvrA polypeptides, thermostable UvrB polypeptides and the polynucleotides that encode the UvrA and UvrB polypeptides. The invention also includes compositions and kits containing the UvrA and UvrB polypeptides of the present invention. Also provided by the present invention are methods of detecting DNA damage using the UvrA and UvrB polypeptides.

  本发明提供了恒温 UvrA 多肽、恒温 UvrB 多肽以及编码 UvrA 和 UvrB 多肽的多核苷酸。本发明还包括含有本发明 UvrA 和 UvrB 多肽的组合物和试剂盒。本发明还提供了使用 UvrA 和 UvrB 多肽检测 DNA 损伤的方法。
• Thermostable uvra, uvrb, and uvrc polypeptides and methods of use
  申请人：Van Houten Bennet

  公开号：US20050002923A1

  公开（公告）日：2005-01-06

  The present invention provides thermostabile UvrA, UvrB and UvrC polypeptides and the polynucleotides that encode the polypeptides of the present invention. The invention also includes compositions and kits containing the UvrA, UvrB, and UvrC polypeptides of the present invention. Also provided by the invention are methods of detecting DNA damage using the UvrA and UvrB polypeptides and methods of incising DNA using the UvrA, UvrB and UvrC polypeptides of the present invention.

  本发明提供了恒温 UvrA、UvrB 和 UvrC 多肽以及编码本发明多肽的多核苷酸。本发明还包括含有本发明 UvrA、UvrB 和 UvrC 多肽的组合物和试剂盒。本发明还提供了使用本发明的 UvrA 和 UvrB 多肽检测 DNA 损伤的方法，以及使用本发明的 UvrA、UvrB 和 UvrC 多肽切割 DNA 的方法。
• Benzo[a]pyrene anti-diol epoxide covalently modifies human serum albumin carboxylate side chains and imidazole side chain of histidine(146)
  作者：Billy W. Day、Paul L. Skipper、Joseph Zaia、Steven R. Tannenbaum

  DOI：10.1021/ja00022a044

  日期：1991.10

  Human serum albumin was reacted with (+/-)-r-7,t-8-dihydroxy-t-9,t-10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene (anti-BaPDE) in vitro and extracted to remove byproducts not covalently bound to the protein. Enzymatic digestion of the adducted protein in (HO)-H-2-O-18 at pH 8.2 and pH 10.0, followed by analysis of the released 7,8,9,10-tetrahydrotetrols by positive chemical ionization mass spectrometry for O-18 incorporation, revealed that carboxylic esters are formed by the epoxide. Analysis by HPLC/UV of the protein digest indicated that esters are the major product formed. Two additional stable products were also observed, accounting for 22 and 8% of chromatographed material. These were identical in UV absorption spectral characteristics with synthetic N(im)-histidine-anti-BaPDE adducts. Amino acid analysis of the peptide portion of the major product, in combination with its FAB mass spectrum, was consistent with a composition of histidine, proline, and tyrosine, while like analysis of the minor adducted peptide was consistent with a composition of histidine and proline. The first combination of amino acids occurs only once within the sequence of human albumin as His(146)-Pro(147)-Tyr(148). The second could be a subsequence of the first or correspond to His(338)-Pro(339) or His(440)-Pro(441). When synthetic His-Pro-Tyr was reacted with anti-BaPDE, a product which was chromatographically and spectrally (UV, FAB-MS) identical with the material isolated from alkylated albumin was formed in low yield. Reaction with fluorescamine followed by acid-catalyzed rearrangement of the products and analysis of the fluorescence spectra from the resulting materials revealed that the adducts in the protein resulted from alkylation of the imidazole tau-nitrogen of histidine. These results indicate that, in addition to the unknown amino acids esterified, His(146) and possibly His(338) or His(440), the former two of which are in a previously recognized binding site for certain covalent and noncovalent bulky aromatic ligands, are alkylated by anti-BaPDE to form enzymatically stable adducts.
• Compounds and Methods for Treating Pain
  申请人：Penninger Josef

  公开号：US20130252924A1

  公开（公告）日：2013-09-26

  The present invention relates to new therapies to treat pain and related diseases, as well as pharmaceutical compounds for use in said therapies.
• Renewable Non-Carcinogenic Bio Oil-Derived Residue Compositions, and Methods of Making and Using
  申请人：KiOR, Inc.

  公开号：US20150148478A1

  公开（公告）日：2015-05-28

  Disclosed are substantially non-carcinogenic bio oil-derived residue compositions produced from the pyrolysis or thermo catalytic conversion of biomass, and their use as solvents in the production of tires.