反式-4,5-二脱氢己二基-CoA结构式

反式-4,5-二脱氢己二基-CoA
中文名称:反式-4,5-二脱氢己二基-CoA
英文名称:trans-4,5-didehydroadipoyl-CoA
CAS No.:492997-40-7
分子式:C27H42N7O19P3S 分子量:893.64
反式-4,5-二脱氢己二基-CoA 数据
Mol:
 -15.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279  -14.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365  -13.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882  -16.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811  -17.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811  -17.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740  -18.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725  -18.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740  -19.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669  -20.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740  -20.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740  -20.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740  -20.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811  -21.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740  -22.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328  -23.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257  -23.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598  -23.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938  -24.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293  -22.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0     0  0
  2  1  1  1  0  0  0
  4 17  1  6  0  0  0
 19 21  2  0     0  0
 19 22  1  0     0  0
 19 23  1  0     0  0
 18 24  1  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 28 30  1  0     0  0
 28 31  2  0     0  0
 30 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 33 35  1  0     0  0
 33 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 37 39  2  0     0  0
 36 40  1  6     0  0
 38 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 43 45  2  0     0  0
 44 46  1  0     0  0
 46 47  1  0     0  0
 47 48  1  0     0  0
 48 49  1  0     0  0
 49 50  2  0     0  0
 49 51  1  0     0  0
 52 53  1  0     0  0
 53 54  1  0     0  0
 51 52  2  0     0  0
 54 55  1  0     0  0
 55 56  1  0     0  0
 55 57  2  0     0  0
M  END                                
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反式-4,5-二脱氢己二基-CoA Smile 编码:
C([C@H]1OC(C(O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)OP(OP(=O)(OCC([C@@H](O)C(=O)NCCC(=O)NCCSC(/C=C/CCC(=O)O)=O)(C)C)O)(O)=O
反式-4,5-二脱氢己二基-CoA InChi 编码:
1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20?,21-,22+,26?/m1/s1
反式-4,5-二脱氢己二基-CoA InChiKey 编码:
ZFXICKRXPZTFPB-ZMFFVSJRSA-N