Mol:FL7AACGL0028
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-2.5795 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 1.4712 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2018 1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3358 1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3358 2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 1.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 2.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 -0.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 -0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 3.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5814 -0.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 -0.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 -0.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 -0.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 -1.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3232 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3232 -2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 -2.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4057 -2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4057 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 -3.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 -2.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 -1.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1356 -0.2849 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
15 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
20 22 1 0 0 0 0
28 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 33 1 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
26 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 CH2OH
M SBV 1 46 -8.7179 5.0683
S SKP 8
ID FL7AACGL0028
KNApSAcK_ID C00006798
NAME Cyanidin 3-(2''-galloylglucoside)
CAS_RN 140447-90-1
FORMULA C28H25O15
EXACTMASS 601.11934513
AVERAGEMASS 601.4891
SMILES c(c(O)5)c(cc(O)c(O)5)C(=O)OC(C(O)1)C(Oc(c4)c([o+1]c(c43)cc(cc3O)O)c(c2)ccc(c2O)O)OC(C1O)CO
M END
