Mol:FL3FACCS0031
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-0.9517 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1609 0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1609 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 1.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 -0.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 -0.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 2.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 0.0108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6899 -0.4462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1913 -0.2523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6716 -0.2581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0598 0.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 -0.0803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.4812 0.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 -0.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 -0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -1.1883 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1689 -1.8862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6326 -1.6387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9520 -1.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -1.1883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2848 -1.3313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.2719 -1.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 -1.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 -1.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 1.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 -3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 0.6796 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
1 12 1 0 0 0 0
3 13 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
14 9 1 0 0 0 0
17 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
34 29 1 0 0 0 0
24 2 1 0 0 0 0
35 38 1 0 0 0 0
33 32 1 1 0 0 0
16 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 1 0 0 0 0
26 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 CH2OH
M SVB 2 46 -2.678 0.3181
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 CH2OH
M SVB 1 44 -3.2648 -1.9459
S SKP 8
ID FL3FACCS0031
KNApSAcK_ID C00006212
NAME Isoorientin 2''-O-alpha-D-mannoside
CAS_RN 108195-77-3
FORMULA C27H30O16
EXACTMASS 610.153384912
AVERAGEMASS 610.5175
SMILES C([C@@H]([C@H]1O)O[C@H](O[C@@H]([C@H]2O)[C@H](c(c3O)c(cc(O4)c(C(C=C(c(c5)ccc(c5O)O)4)=O)3)O)OC([C@@H]2O)CO)C(O)C(O)1)O
M END
