Mol:FL7AACGA0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
67 73 0 0 0 0 0 0 0 0999 V2000
0.0667 -4.1636 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 0.5355 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 -0.2898 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 -0.7023 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4409 -0.2898 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4409 0.5355 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 0.9480 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 -0.7023 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 -0.2898 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 0.5355 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 0.9480 -1.5641 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.2974 0.9477 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 0.5274 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 0.9477 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 1.7888 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 2.2092 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 1.7888 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5842 0.9477 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 2.0100 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 -1.5272 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -0.8717 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 -2.2624 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 -1.8761 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 -2.6189 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 -3.3666 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 -3.7531 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -3.0101 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -1.5016 -1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 -3.3160 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 -3.7531 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 -0.0520 -1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 0.3700 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2091 -0.1219 -1.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 1.1914 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 1.5092 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 2.3822 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9398 2.7950 -1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 3.6270 -1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 4.0464 -1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3208 3.6335 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 2.8017 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 4.8781 -1.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 -1.1143 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 -0.4851 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 -0.7520 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 -0.7592 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 -1.2407 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 -0.9237 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5842 -0.7334 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 -0.4489 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -1.5686 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -2.2574 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 4.0796 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 -4.8781 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8260 2.9310 1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4298 3.1585 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 3.5135 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 2.8443 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 3.0566 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 2.8443 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 3.5135 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 3.3012 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 3.4948 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 3.8311 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 3.3008 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 2.3651 1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 2.0844 1.9937 O 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
57 58 1 0
58 59 1 1
59 60 1 1
61 60 1 1
61 62 1 0
62 57 1 0
57 63 1 0
62 64 1 0
58 56 1 0
60 55 1 0
16 56 1 0
61 65 1 0
55 66 1 0
55 67 2 0
M CHG 1 11 1
S SKP 9
AUTODRAW FALSE
ID FL7AACGA0019
KNApSAcK_ID
NAME
CAS_RN 1392667-27-4
FORMULA C42H45O25
EXACTMASS 949.22499199
AVERAGEMASS 949.7917
SMILES c(c1O)c(C=CC(OC(C(OC(C3Oc(c7)c([o+1]c(c76)cc(cc6O)O)c(c4)ccc(O)c4OC(O5)C(O)C(C(O)C(C(O)=O)5)O)C(C(C(O3)CO)O)O)2)C(C(O)C(O2)CO)O)=O)ccc1O
M END
