Mol:FL3FCCDS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
55 60 0 0 0 0 0 0 0 0999 V2000
-0.7076 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7076 -1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5176 -1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5176 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 -2.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 -2.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 -1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3698 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3698 -0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 -0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8141 0.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3023 -2.0938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7866 -2.6713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2710 -2.3619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5698 -2.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0648 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6216 -2.2588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8141 -2.3892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 -2.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9616 -2.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 1.4537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9052 0.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4209 1.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1221 1.1031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6271 1.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 1.2887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1222 1.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 2.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 2.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0343 4.6917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2079 3.9563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3178 3.6645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5970 3.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7424 3.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 4.0197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.4775 4.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 4.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 3.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 1.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6892 -1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8325 -0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 -0.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 4.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 4.8680 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
3 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
34 38 1 0 0 0 0
39 38 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
17 49 1 0 0 0 0
49 32 1 0 0 0 0
23 2 1 0 0 0 0
25 50 1 0 0 0 0
50 51 1 0 0 0 0
1 52 1 0 0 0 0
52 53 1 0 0 0 0
45 54 1 0 0 0 0
54 55 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 54 55
M SBL 3 1 59
M SMT 3 CH2OH
M SVB 3 59 -2.0671 2.3144
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 50 51
M SBL 2 1 55
M SMT 2 CH2OH
M SVB 2 55 -2.9746 -1.8725
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 52 53
M SBL 1 1 57
M SMT 1 OCH3
M SVB 1 57 -1.0649 -0.5263
S SKP 8
ID FL3FCCDS0003
KNApSAcK_ID C00006324
NAME Swertiajaponin 3'-O-gentiobioside
CAS_RN 76166-51-3
FORMULA C34H42O21
EXACTMASS 786.2218584059999
AVERAGEMASS 786.68468
SMILES c(O[C@H](O5)[C@H]([C@H]([C@@H](O)C5CO[C@H](O6)[C@@H](O)[C@H]([C@H](C6CO)O)O)O)O)(c4O)cc(cc4)C(O1)=CC(c(c2O)c1cc(c([C@H](O3)[C@H]([C@H]([C@H](C(CO)3)O)O)O)2)OC)=O
M END
