Mol:FL7AAAGL0012
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
53 58 0 0 0 0 0 0 0 0999 V2000
-1.8330 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 1.5312 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.9483 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 2.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9483 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 2.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3891 1.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 -0.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 -0.5844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2149 -1.2650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4724 -0.9762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7559 -0.9685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2765 -0.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 -0.7906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.4443 -0.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 -1.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0469 -1.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 -1.6694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3546 -1.9473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2019 -1.4130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.3546 -0.8755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8734 -0.5976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0261 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 -1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 -2.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 -1.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5337 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 -0.4847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7634 -1.1610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4474 -1.2247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0100 -1.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8907 -0.9422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.2067 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 -0.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 -2.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 -1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 -1.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 0.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8724 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5283 -1.5064 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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 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
24 19 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 30 1 1 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
34 20 1 0 0 0 0
33 39 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
41 46 1 0 0 0 0
43 47 1 0 0 0 0
42 48 1 0 0 0 0
40 39 1 0 0 0 0
36 49 1 0 0 0 0
26 50 1 0 0 0 0
50 51 1 0 0 0 0
44 52 1 0 0 0 0
52 53 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 52 53
M SBL 3 1 57
M SMT 3 CH2OH
M SVB 3 57 4.2829 0.2092
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 -3.1281 0.1461
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 36 49
M SBL 1 1 39
M SMT 1 CH2OH
M SVB 1 39 1.0058 -2.0735
S SKP 8
ID FL7AAAGL0012
KNApSAcK_ID C00006647
NAME Rubrobrassicin;Pelargonidin-3-sophoroside-5-glucoside
CAS_RN 75093-88-8
FORMULA C33H41O20
EXACTMASS 757.219118752
AVERAGEMASS 757.6666399999999
SMILES O(c(c24)cc(cc([o+1]c(c(O[C@@H](C(O[C@@H](O6)[C@H](O)[C@H](O)[C@@H](C6CO)O)5)O[C@@H]([C@H](O)C(O)5)CO)c4)c(c3)ccc(c3)O)2)O)[C@H](O1)[C@H]([C@H]([C@@H](O)C(CO)1)O)O
M END
</pre>
