Mol:EEL0248

Revision as of 16:31, 6 July 2012 by Editor (talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)


Copyright: ARM project http://www.metabolome.jp/ 107109 0 0 0 0 0 0 0 0999 V2000

 -15.1739   -0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -14.5423    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -14.9312    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -14.2719    1.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 -13.3556   -0.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 -13.5450    0.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
 -13.1320    1.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -12.4977    2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.7834    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.0691    2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -10.3545    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.6403    2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -8.9259    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -8.2115    2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -7.4969    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.7825    2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.0682    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -5.3537    2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -4.6393    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.9248    2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.2103    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -12.5214   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.8870   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.1726   -0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -10.4583   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.7440   -0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -9.0297   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.0350   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -5.3206   -1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -4.6061   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.8915   -1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.1773   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.7834    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -8.9259    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.0682    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.2103    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.1726   -1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.0350   -2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.1773   -2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.4961    2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.4628   -1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -14.8581   -2.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 -14.0204   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  10.9134    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  10.3025   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  10.6916   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  10.0324   -1.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   9.1158    0.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   9.3054   -0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   8.8926   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   8.2583   -2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   7.5439   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.8296   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.1149   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   5.4006   -2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   4.6862   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.9720   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.2575   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.5431   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.8287   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.1143   -2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.3998   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.3146   -2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.0292   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   8.2815    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   7.6472    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.9327    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.2184    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   5.5038    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   4.7897    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.7951    2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.0808    1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.3662    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.3484    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.0627    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   7.5438   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   4.6860   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.8286   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.0294   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   6.9325    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.7949    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.0629    2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.7435   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.7772    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -8.2288   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -8.2288   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -7.5150   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.7997   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -6.7997   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.5289    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.5289    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.2427    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.9579    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.9579    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  12.6989    0.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
  12.6989    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  13.5239    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  12.6989   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  14.3489    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  14.3489   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  15.1739   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  14.3489   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  15.1739   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  11.7756    0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 -12.9583   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -11.7900   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 -10.6217   -2.3971    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  6  1  0 
 2  5  1  0 
 7  4  1  0 
 8  7  1  0 
 9  8  1  0 
10  9  1  0 
11 10  1  0 
12 11  1  0 
13 12  1  0 
14 13  1  0 
15 14  1  0 
16 15  1  0 
17 16  1  0 
18 17  1  0 
19 18  1  0 
20 19  1  0 
21 20  1  0 
23 22  1  0 
24 23  1  0 
25 24  1  0 
26 25  1  0 
27 26  1  0 
29 28  1  0 
30 29  1  0 
31 30  1  0 
32 31  1  0 
 5 22  1  0 
 9 33  1  0 
13 34  1  0 
17 35  1  0 
21 36  1  0 
24 37  1  0 
28 38  1  0 
32 39  1  0 
21 40  1  0 
32 41  1  0 
 1 42  1  0 
42 43  1  0 
44 45  1  0 
45 46  1  0 
46 47  1  0 
45 49  1  0 
45 48  1  0 
50 47  1  0 
51 50  1  0 
52 51  1  0 
53 52  1  0 
54 53  1  0 
55 54  1  0 
56 55  1  0 
57 56  1  0 
58 57  1  0 
59 58  1  0 
60 59  1  0 
61 60  1  0 
62 61  1  0 
63 62  1  0 
64 63  1  0 
66 65  1  0 
67 66  1  0 
68 67  1  0 
69 68  1  0 
70 69  1  0 
72 71  1  0 
73 72  1  0 
74 73  1  0 
75 74  1  0 
48 65  1  0 
52 76  1  0 
56 77  1  0 
60 78  1  0 
64 79  1  0 
67 80  1  0 
71 81  1  0 
75 82  1  0 
64 83  1  0 
75 84  1  0 
40 84  1  0 
41 83  1  0 
85 86  1  0 
86 87  1  0 
87 88  1  0 
88 89  1  0 
85 89  1  0 
27 86  1  0 
28 89  1  0 
90 91  1  0 
91 92  1  0 
92 93  1  0 
93 94  1  0 
90 94  1  0 
71 90  1  0 
70 93  1  0 
95 96  2  0 
95 97  1  0 
95 98  1  0 
97 99  1  0 
99100  1  0 

100101 1 0 100102 1 0 102103 1 0

95104  1  0 
44104  1  0 
43105  1  0 

105106 1 0 106107 1 0 A 43 Gul A 105 Man A 106 Man A 107 Man S SKP 6 AUTODRAW FALSE ID EEL0248 FORMULA C93H183O11P EXACTMASS 1507.349803208 AVERAGEMASS 1508.415281 SMILES CC(C3)CCC(CCCC(CCCC(C)CCCC(CCOCC([H])(COP(O)(=O)OCC(O)CO)OCCC(C)CCCC(C1)CCC1C(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COCCCC)(OCCC(C)CCCC(C2)CCC(C(C)CC3)2)[H])C)C)C)C M END