Mol:FL7AACGA0021
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
74 80 0 0 0 0 0 0 0 0999 V2000
-0.0450 -3.5445 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 1.1542 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2669 -0.0835 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 0.3290 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 1.1542 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 1.5667 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 -0.0835 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1234 1.1542 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 1.5667 -1.5640 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.4091 1.5664 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3191 1.1461 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 1.5664 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 2.4074 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3191 2.8278 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 2.4074 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 1.5664 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 2.6286 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 -0.9083 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 -0.2529 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 -1.6435 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 -1.2572 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 -2.0000 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4107 -3.1341 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 -2.3911 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -0.8827 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 -2.6970 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 -3.1341 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 0.5668 -1.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 0.9887 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 0.4969 -1.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 1.8101 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5190 2.1278 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 3.0008 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8280 3.4135 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 4.2455 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 4.6648 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 4.2520 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 3.4202 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5178 5.4965 -1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8121 -0.4955 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 0.1337 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 -0.1332 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -0.1404 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -0.6219 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 -0.3049 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 -0.1146 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 0.1699 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -0.9497 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -1.6385 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9811 4.6980 -1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 -4.2590 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1719 -5.4965 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2570 -5.4965 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9715 -5.0840 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9715 -4.2590 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 -5.4965 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 3.5495 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 3.7770 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 4.1320 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 3.4628 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 3.6751 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1767 3.4628 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 4.1320 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 3.9197 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 4.1133 0.8733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1261 4.4496 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3570 3.9193 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 2.9837 1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 2.7030 1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6956 4.2855 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 2 2 0
5 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
2 18 1 0
15 19 1 0
4 20 1 0
21 9 1 0
22 23 1 0
23 24 1 1
24 25 1 1
26 25 1 1
26 27 1 0
27 22 1 0
22 28 1 0
27 29 1 0
26 30 1 0
23 21 1 0
32 33 1 0
32 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 36 1 0
39 42 1 0
31 32 2 0
43 44 1 0
44 45 1 0
46 45 1 0
46 47 1 1
48 47 1 1
43 48 1 1
43 49 1 0
44 50 1 0
48 51 1 0
51 52 1 0
28 46 1 0
33 45 1 0
40 53 1 0
25 1 1 0
1 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 2 0
63 64 1 0
64 65 1 1
65 66 1 1
67 66 1 1
67 68 1 0
68 63 1 0
63 69 1 0
68 70 1 0
64 62 1 0
66 61 1 0
16 62 1 0
67 71 1 0
61 72 1 0
61 73 2 0
53 74 1 0
M CHG 1 11 1
S SKP 9
AUTODRAW FALSE
ID FL7AACGA0021
KNApSAcK_ID
NAME
CAS_RN 1392691-92-7
FORMULA C46H49O28
EXACTMASS 1049.241035984
AVERAGEMASS 1049.86446
SMILES C(C(O)1)(OC(OC(C3Oc(c(c(c6)ccc(O)c6OC(C7O)OC(C(O)=O)C(O)C(O)7)5)cc(c([o+1]5)4)c(cc(O)c4)O)C(C(C(O3)COC(CC(O)=O)=O)O)O)C(OC(C=Cc(c2)cc(OC)c(c2)O)=O)C(O)1)CO
M END
