Mol:FL7AAHGL0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
1.3092 -1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 -1.5753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1659 -2.0963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7443 -1.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3263 -2.0963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6272 -1.5753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0487 -1.7406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9080 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 -1.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 -1.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 1.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0179 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 1.5498 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.6993 1.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 2.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5856 2.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9860 1.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4708 2.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 -0.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 -0.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0623 -0.1832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.3243 -0.6439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2740 -0.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 -0.8455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2052 -0.3847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6068 -0.4470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.5139 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 0.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -0.0972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3616 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 0.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 -2.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 -3.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4088 2.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 3.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
4 5 1 1 0 0 0
6 5 1 1 0 0 0
6 7 1 0 0 0 0
7 2 1 0 0 0 0
2 8 1 0 0 0 0
7 9 1 0 0 0 0
6 10 1 0 0 0 0
3 1 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 11 2 0 0 0 0
14 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 15 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 21 1 0 0 0 0
11 27 1 0 0 0 0
24 28 1 0 0 0 0
13 29 1 0 0 0 0
30 18 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
34 40 1 0 0 0 0
32 30 1 0 0 0 0
40 1 1 0 0 0 0
23 41 1 0 0 0 0
5 42 1 0 0 0 0
42 43 1 0 0 0 0
25 44 1 0 0 0 0
44 45 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 3.6899 -2.1094
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 44 45
M SBL 1 1 48
M SMT 1 OCH3
M SVB 1 48 -0.2166 2.5219
S SKP 8
ID FL7AAHGL0003
KNApSAcK_ID C00006726
NAME Petunidin 3-gentiobioside
CAS_RN 39814-18-1
FORMULA C28H33O17
EXACTMASS 641.1717746300001
AVERAGEMASS 641.55142
SMILES C([C@H]([C@@H]2O)O[C@@H](Oc(c4)c(c(c5)cc(c(O)c5OC)O)[o+1]c(c43)cc(O)cc3O)C(C2O)O)O[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O
M END
