Mol:LBGACN4G01: Difference between revisions

(Created page with " Copyright: ARM project http://www.metabolome.jp/ 98102 0 0 0 0 0 0 0 0999 V2000 13.1404 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.433...")
 
No edit summary
 
Line 211: Line 211:
A  98  
A  98  
Glc  
Glc  
S  SKP  5
S  SKP  6
AUTODRAW FALSE
ID LBGACN4G01  
ID LBGACN4G01  
FORMULA  
FORMULA  

Latest revision as of 05:49, 8 July 2013


Copyright: ARM project http://www.metabolome.jp/

98102  0  0  0  0  0  0  0  0999 V2000 
  13.1404    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  12.4338   -1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  12.2867   -2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  11.5037   -3.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  11.2058    0.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  10.3639   -2.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   9.7296   -3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   9.0152   -2.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   8.3008   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   7.5863   -2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.8720   -3.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.9185   -1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.2041   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.4896   -1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.7752   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.0606   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  10.3715    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   9.7372    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   9.0227    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   8.3084    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   7.5940    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.8797    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.8848    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.1705    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.4561    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.7415    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.0271    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   9.0151   -2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.9183   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.0605   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   9.0226    1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.8846    2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.0270    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  12.3322    1.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   4.6188    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   4.6188    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   5.3326    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.0478    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.0478    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   4.7013   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   4.7013   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   5.4151   -3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.1303   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.1303   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  11.1068   -1.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
 -13.1404   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -12.4268    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -12.2805    2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.4980    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.0536    0.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 -10.3580    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.7241    3.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.0095    2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -8.2953    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -7.5805    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.8665    3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.9118    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.1977    2.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.4830    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.7689    2.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.0540    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -10.3634   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.7294   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.0146   -0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -8.3005   -0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -7.5858   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.8718   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.8758   -2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.1618   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.4471   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.7327   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.0181   -2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.0087    2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.9111    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.0533    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.0139   -1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.8751   -2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.0174   -2.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -12.6589   -2.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -4.6100   -1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -4.6105   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -5.3246   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.0395   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.0390   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -4.6949    2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -4.6954    2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -5.4094    3.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.1244    2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.1239    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.0999    1.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.3399    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.3040   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.3127    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.3463   -2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.3346   -2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.8460   -2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  10.9129    1.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   9.8621    1.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 1  2  1  0 
 2  3  1  0 
 3  4  1  0 
 2  5  1  0 
 6  4  1  0 
 7  6  1  0 
 8  7  1  0 
 9  8  1  0 
10  9  1  0 
11 10  1  0 
13 12  1  0 
14 13  1  0 
15 14  1  0 
16 15  1  0 
18 17  1  0 
19 18  1  0 
20 19  1  0 
21 20  1  0 
22 21  1  0 
24 23  1  0 
25 24  1  0 
26 25  1  0 
27 26  1  0 
 5 17  1  0 
 8 28  1  0 
12 29  1  0 
16 30  1  0 
19 31  1  0 
23 32  1  0 
27 33  1  0 
 1 34  1  0 
35 36  1  0 
36 37  1  0 
37 38  1  0 
38 39  1  0 
35 39  1  0 
23 35  1  0 
22 38  1  0 
40 41  1  0 
41 42  1  0 
42 43  1  0 
43 44  1  0 
40 44  1  0 
11 43  1  0 
12 40  1  0 
 2 45  1  0 
46 47  1  0 
47 48  1  0 
48 49  1  0 
47 50  1  0 
51 49  1  0 
52 51  1  0 
53 52  1  0 
54 53  1  0 
55 54  1  0 
56 55  1  0 
58 57  1  0 
59 58  1  0 
60 59  1  0 
61 60  1  0 
63 62  1  0 
64 63  1  0 
65 64  1  0 
66 65  1  0 
67 66  1  0 
69 68  1  0 
70 69  1  0 
71 70  1  0 
72 71  1  0 
50 62  1  0 
53 73  1  0 
57 74  1  0 
61 75  1  0 
64 76  1  0 
68 77  1  0 
72 78  1  0 
46 79  1  0 
80 81  1  0 
81 82  1  0 
82 83  1  0 
83 84  1  0 
80 84  1  0 
68 80  1  0 
67 83  1  0 
85 86  1  0 
86 87  1  0 
87 88  1  0 
88 89  1  0 
85 89  1  0 
56 88  1  0 
57 85  1  0 
47 90  1  0 
61 91  1  0 
72 92  1  0 
27 93  1  0 
16 94  1  0 
92 94  1  0 
91 93  1  0 
79 95  1  0 
95 96  1  0 
34 97  1  0 
97 98  1  0 

A 95 Gal A 96 Glc A 97 Gal A 98 Glc S SKP 6 AUTODRAW FALSE ID LBGACN4G01 FORMULA EXACTMASS AVERAGEMASS SMILES M END