Mol:FL7AAIGLS001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
50 54 0 0 0 0 0 0 0 0999 V2000
-1.3414 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3414 1.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 1.3039 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.0714 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 1.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 1.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 2.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 1.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3414 -0.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 -0.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 2.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1965 3.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 0.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 -1.2652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0822 -1.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4116 -1.3047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5896 -1.2331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2302 -0.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9010 -1.1935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1612 -0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 -0.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1445 -1.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 -2.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 -1.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 -2.5336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 -2.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 -2.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 -3.1943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 -0.2032 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5662 -0.7844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3911 -0.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 -1.1850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6919 -0.6038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8669 -0.6144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6635 -0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2990 -0.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 -1.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 -2.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6919 -0.6038 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
2 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 3 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
14 17 1 0 0 0 0
5 18 1 0 0 0 0
1 19 1 0 0 0 0
8 20 1 0 0 0 0
15 21 1 0 0 0 0
21 22 1 0 0 0 0
13 23 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 1 0 0 0
26 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 25 1 0 0 0 0
19 28 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
27 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 1 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 40 1 0 0 0 0
20 41 1 0 0 0 0
40 46 1 0 0 0 0
45 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 1 0 0 0 0
44 50 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 48 49
M SBL 4 1 52
M SMT 4 CH2OH
M SVB 4 52 3.7694 -1.0074
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 31 32
M SBL 3 1 34
M SMT 3 CH2OH
M SVB 3 34 -3.1612 -0.7427
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 2.7604 0.9859
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 1.655 2.8817
S SKP 8
ID FL7AAIGLS001
KNApSAcK_ID C00011343
NAME Malvidin 3-glucoside-5-(2''-sulfatoglucoside)
CAS_RN 160206-01-9
FORMULA C29H35O20S
EXACTMASS 735.14423925
AVERAGEMASS 735.6422
SMILES c(c4)(cc(O[C@H](O5)[C@H]([C@H]([C@H](C5CO)O)O)OS(O)(=O)=O)c(c42)cc(O[C@@H](C3O)O[C@@H]([C@@H](C3O)O)CO)c([o+1]2)c(c1)cc(OC)c(c(OC)1)O)O
M END
</pre>
