Mol:FL7AAAGL0035
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
59 64 0 0 0 0 0 0 0 0999 V2000
-0.8224 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 1.5732 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.9589 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 1.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 -0.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9764 0.1891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6755 -0.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2540 -0.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8360 -0.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1369 0.1891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5584 0.0238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.4177 0.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4913 0.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 -0.5247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2187 -1.0146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6842 -0.8068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0732 -0.9548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5432 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -0.6732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1473 -0.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 -1.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -1.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 -1.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2887 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7736 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 -2.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3471 0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6528 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5750 1.8173 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
36 40 1 0 0 0 0
34 19 1 0 0 0 0
30 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 45 1 0 0 0 0
48 51 1 0 0 0 0
42 52 2 0 0 0 0
40 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
54 58 2 0 0 0 0
56 59 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 56 57 59
M SBL 1 1 61
M SMT 1 COOH
M SVB 1 61 -3.9837 0.8148
S SKP 8
ID FL7AAAGL0035
KNApSAcK_ID C00006774
NAME Monodemalonylmonardaein
CAS_RN 101205-00-9
FORMULA C39H39O20
EXACTMASS 827.2034686879999
AVERAGEMASS 827.71496
SMILES Oc(c1)ccc(c([o+1]4)c(O[C@H](O5)C(O)C([C@@H](O)[C@H]5COC(C=Cc(c6)ccc(O)c6)=O)O)cc(c34)c(cc(c3)O)O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)COC(CC(O)=O)=O)c1
M END
