Mol:COX00021

From Metabolomics.JP
Revision as of 20:46, 21 February 2011 by 127.0.0.1 (Talk)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

COX00021.png

304 
  CDK    9/16/09,17:0 
 
 74 77  0  0  0  0  0  0  0  0999 V2000 
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.9288   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.9288   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.0628   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1968   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.8750   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2868   -2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.4587   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.1857    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4121   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4037   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    9.4498    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4021   -4.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
  1 22  1  0  0  0  0 
  1 65  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  2 14  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  9  1  0  0  0  0 
  3 29  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4 12  1  0  0  0  0 
  4 30  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5 10  1  0  0  0  0 
  5 31  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 13  1  0  0  0  0 
  6 32  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 33  1  0  0  0  0 
  7 34  1  0  0  0  0 
  8 15  1  0  0  0  0 
  8 16  1  0  0  0  0 
  8 18  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 35  1  0  0  0  0 
  9 36  1  0  0  0  0 
 10 37  1  0  0  0  0 
 10 38  1  0  0  0  0 
 11 39  1  0  0  0  0 
 11 40  1  0  0  0  0 
 12 17  1  0  0  0  0 
 12 41  1  0  0  0  0 
 12 42  1  0  0  0  0 
 13 21  1  0  0  0  0 
 13 23  1  0  0  0  0 
 13 43  1  0  0  0  0 
 14 44  1  0  0  0  0 
 14 45  1  0  0  0  0 
 14 46  1  0  0  0  0 
 15 17  2  0  0  0  0 
 15 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 16 47  1  0  0  0  0 
 16 48  1  0  0  0  0 
 17 49  1  0  0  0  0 
 18 50  1  0  0  0  0 
 18 51  1  0  0  0  0 
 18 52  1  0  0  0  0 
 19 22  1  0  0  0  0 
 19 53  1  0  0  0  0 
 19 54  1  0  0  0  0 
 20 22  1  0  0  0  0 
 20 55  1  0  0  0  0 
 20 56  1  0  0  0  0 
 21 24  1  0  0  0  0 
 21 57  1  0  0  0  0 
 21 58  1  0  0  0  0 
 22 59  1  0  0  0  0 
 23 60  1  0  0  0  0 
 23 61  1  0  0  0  0 
 23 62  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 63  1  0  0  0  0 
 24 64  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 66  1  0  0  0  0 
 25 67  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 26 68  1  0  0  0  0 
 27 69  1  0  0  0  0 
 27 70  1  0  0  0  0 
 27 71  1  0  0  0  0 
 28 72  1  0  0  0  0 
 28 73  1  0  0  0  0 
 28 74  1  0  0  0  0 
S  SKP  6 
NAME	Cholesterol 
ID	COX00021 
FORMULA	C27H46O 
EXACTMASS	386.354866094 
AVERAGEMASS	386.65353999999996 
SMILES	[H]C(C([H])([H])C([H])([H])C([H])([H])C(C(C4([H])[H])([H])C(C([H])([H])[H])(C3([H])[H])C(C4([H])[H])([H])C([H])(C([H])(C3([H])[H])1)C([H])([H])C([H])=C(C([H])([H])2)C1(C([H])([H])C([H])([H])C([H])(O[H])2)C([H])([H])[H])(C([H])([H])[H])[H])(C([H])([H])[H])C([H])([H])[H] 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox