Mol:FL3FACGS0085
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
70 76 0 0 0 0 0 0 0 0999 V2000
1.5833 2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2978 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2978 2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 1.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 -0.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 1.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7179 2.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 2.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 2.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6612 1.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8146 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0579 1.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9522 0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4080 2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 1.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1974 1.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4042 1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 2.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6148 2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1248 2.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7075 1.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6135 1.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9390 -0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7016 0.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1834 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2886 -1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7289 -1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 -1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 -1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3555 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3555 -1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 -1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 -1.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0307 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9834 -0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5294 -0.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8154 -0.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9775 2.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6215 3.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4155 2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -3.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 -3.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 7 2 0 0 0 0
9 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 10 1 0 0 0 0
14 18 1 0 0 0 0
11 17 2 0 0 0 0
16 19 1 0 0 0 0
5 20 1 0 0 0 0
4 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
27 28 1 0 0 0 0
26 29 1 0 0 0 0
22 30 1 0 0 0 0
23 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 18 1 0 0 0 0
40 41 1 1 0 0 0
41 42 1 1 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 40 1 0 0 0 0
40 46 1 0 0 0 0
41 47 1 0 0 0 0
42 48 1 0 0 0 0
43 39 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 53 1 0 0 0 0
56 59 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
45 60 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
25 63 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
36 66 1 0 0 0 0
69 70 1 0 0 0 0
55 69 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 60 61 62
M SBL 1 1 68
M SMT 1 ^ COOH
M SBV 1 68 0.8473 0.0000
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 3 63 64 65
M SBL 2 1 71
M SMT 2 COOH
M SBV 2 71 -0.6008 0.8066
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 3 66 67 68
M SBL 3 1 74
M SMT 3 ^ COOH
M SBV 3 74 0.3627 -0.6282
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 69 70
M SBL 4 1 76
M SMT 4 OCH3
M SBV 4 76 -0.3280 0.5682
S SKP 5
ID FL3FACGS0085
FORMULA C43H42O27
EXACTMASS 990.191346138
AVERAGEMASS 990.77738
SMILES c(c7)(c(O)cc(c7)C(=C6)Oc(c(C6=O)2)cc(OC(C3OC(O5)C(C(C(O)C5C(O)=O)O)OC(C=Cc(c4)cc(OC)c(c4)O)=O)OC(C(C3O)O)C(O)=O)cc2O)OC(O1)C(C(C(O)C1C(O)=O)O)O
M END
