38049-38-6 (褪黑素,Melitensin)

结构式:
CAS号:
38049-38-6
中文名称:
褪黑素
英文名称:
Melitensin
分子式:
C15H22O4
分子量:
266.332785129547

褪黑素(38049-38-6)名称与标识符

名称

英文别名:
2(3H)-Benzofuranone,6-ethenylhexahydro-4-hydroxy-7-[1-(hydroxymethyl)ethenyl]-3,6-dimethyl-,(3S,3aR,4S,6S,7R,7aR)-;(3S,3aβ,7aα)-3a,4,5,6,7,7a-Hexahydro-6β-vinyl-4β-hydroxy-7α-[1-(hydroxymethyl)ethenyl]-3,6-dimethylbenzofuran-2(3H)-one;(+)-Melitensin;2(3H)-Benzofuranone,6-ethenylhexahydro-4-hydroxy-7-[1-(hydroxymethyl)ethenyl]-3,6-dimethyl-, [3S-(3a,3aa,4a,6a,7b,7ab)]-;Melitensin;MEGxp0_000791;(3S,3aR,4S,6S,7R,7aR)-4-hydroxy-7-[1-(hydroxymethyl)vinyl]-3,6-dimethyl-6-vinyl-3,3a,4,5,7,7a-hexahydrobenzofuran-2-one;

标识符

InChIKey:
BJNRYKWHTCAVLA-JSXSYOHWSA-N
Inchi:
1S/C15H22O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,9-13,16-17H,1-2,6-7H2,3-4H3/t9-,10-,11+,12+,13-,15+/m0/s1
SMILES:
O1C([C@@H](C)[C@@H]2[C@H](C[C@](C=C)(C)[C@H](C(=C)CO)[C@@H]12)O)=O

褪黑素(38049-38-6)物化性质

计算特性

  • 氢键供体数量 : 2
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 3
  • 重原子数量 : 19
  • 复杂度 : 416
  • 疏水参数计算参考值(XlogP) : 0.833
  • 拓扑分子极性表面积 : 66.8