Mol:FL7AAAGL0046
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
83 90 0 0 0 0 0 0 0 0999 V2000
-3.3247 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 -0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1811 -0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1811 0.9158 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2477 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0390 0.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 2.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 -0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3686 -3.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 -3.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 -2.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 -2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -4.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 -2.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8508 -1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 -2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 -1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6045 -1.4654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2545 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3145 -1.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0072 -2.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 -2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6954 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9844 -0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 -1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 -0.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6852 -1.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 0.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4761 0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 0.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4761 1.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 3.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 4.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 3.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2166 5.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 -0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 -3.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 -3.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 -3.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9129 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 -4.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9192 -4.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9192 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 -3.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3617 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9116 0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6799 0.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -4.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3566 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1481 1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3566 2.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 -5.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 -5.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 4.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 5.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
23 28 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
34 38 1 0 0 0 0
32 19 1 0 0 0 0
39 40 1 1 0 0 0
40 41 1 1 0 0 0
42 41 1 1 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 39 1 0 0 0 0
40 45 1 0 0 0 0
41 46 1 0 0 0 0
20 39 1 0 0 0 0
24 45 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 52 1 0 0 0 0
55 58 1 0 0 0 0
42 59 1 0 0 0 0
43 60 1 0 0 0 0
60 47 1 0 0 0 0
28 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 65 1 0 0 0 0
68 71 1 0 0 0 0
38 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
22 76 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
75 77 1 0 0 0 0
80 81 1 0 0 0 0
67 80 1 0 0 0 0
82 83 1 0 0 0 0
56 82 1 0 0 0 0
M CHG 1 10 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 77 78 79
M SBL 1 1 86
M SMT 1 ^ COOH
M SBV 1 86 0.7021 -0.4054
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 80 81
M SBL 2 1 88
M SMT 2 OCH3
M SBV 2 88 -0.3112 0.6250
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 82 83
M SBL 3 1 90
M SMT 3 ^ OCH3
M SBV 3 90 0.3956 -0.4633
S SKP 5
ID FL7AAAGL0046
FORMULA C55H57O28
EXACTMASS 1165.30363624
AVERAGEMASS 1166.02428
SMILES c(c8)(ccc(O)c8)c(c3OC(C5OC(O6)C(OC(=O)C=Cc(c7)cc(OC)c(c7)O)C(O)C(C6)O)OC(C(C5O)O)COC(C=Cc(c4)ccc(O)c4OC)=O)[o+1]c(c(c3)1)cc(cc(OC(O2)C(C(O)C(C(COC(CC(O)=O)=O)2)O)O)1)O
M END
</pre>
