Mol:FL7AADGL0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
67 73 0 0 0 0 0 0 0 0999 V2000
-2.2216 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 1.4916 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.5111 1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 1.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 1.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7000 2.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 -1.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 -0.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7527 0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 -0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9064 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3102 0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 -0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 0.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 0.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5655 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 -1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8068 -1.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 -0.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 -1.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6661 -1.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9437 -1.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 -1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 -2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 -2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 -1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 -1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 -2.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -2.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 -3.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 -3.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -4.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 -4.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -4.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 -3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 -3.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -4.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 -4.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -4.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 -3.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 -4.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 3.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8644 4.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 0.6704 0.0000 O 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 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
22 20 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 19 1 0 0 0 0
30 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 44 1 0 0 0 0
47 50 1 0 0 0 0
41 51 2 0 0 0 0
48 52 1 0 0 0 0
53 54 1 1 0 0 0
54 55 1 1 0 0 0
56 55 1 1 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 53 1 0 0 0 0
53 59 1 0 0 0 0
54 60 1 0 0 0 0
55 61 1 0 0 0 0
56 52 1 0 0 0 0
62 63 1 0 0 0 0
58 62 1 0 0 0 0
64 65 1 0 0 0 0
15 64 1 0 0 0 0
66 67 1 0 0 0 0
36 66 1 0 0 0 0
M CHG 1 10 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 62 63
M SBL 1 1 69
M SMT 1 ^ CH2OH
M SBV 1 69 0.8306 -0.5784
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 64 65
M SBL 2 1 71
M SMT 2 OCH3
M SBV 2 71 0.0000 -0.6797
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 66 67
M SBL 3 1 73
M SMT 3 ^ CH2OH
M SBV 3 73 0.6473 -0.6773
S SKP 5
ID FL7AADGL0020
FORMULA C43H49O24
EXACTMASS 949.261377496
AVERAGEMASS 949.83476
SMILES C(C=Cc(c6)ccc(c(OC(O7)C(C(O)C(O)C7CO)O)6)O)(OCC(O1)C(O)C(C(O)C1Oc(c2)c(c(c5)ccc(O)c(OC)5)[o+1]c(c4)c2c(cc(O)4)OC(O3)C(C(O)C(O)C(CO)3)O)O)=O
M END
