Mol:FL5FAGGL0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-1.2258 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2258 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 -1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 1.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -1.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 -0.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 -0.0964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0039 -0.5864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4694 -0.3785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9537 -0.3730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3284 0.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7961 -0.2449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1500 0.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5825 -0.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 -0.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -0.8883 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.3547 -1.4094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9331 -1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5151 -1.4094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8160 -0.8883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2375 -1.0536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0968 -1.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 -0.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 -1.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 -1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 -2.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8201 0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 0.8784 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
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
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
19 15 1 0 0 0 0
4 3 1 0 0 0 0
1 20 1 0 0 0 0
21 8 1 0 0 0 0
16 22 1 0 0 0 0
14 23 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 24 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 20 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
33 39 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
34 21 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 0 0 0 0
29 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 44 45
M SBL 2 1 48
M SMT 2 CH2OH
M SVB 2 48 -3.5691 0.2986
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 SVB 1 46 3.8681 -1.3826
S SKP 8
ID FL5FAGGL0004
KNApSAcK_ID C00005739
NAME Myricetin 3-glucoside-7-galactoside
CAS_RN 106820-17-1
FORMULA C27H30O18
EXACTMASS 642.143214156
AVERAGEMASS 642.5163
SMILES c(c25)c(cc(c2C(C(=C(O5)c(c4)cc(c(c(O)4)O)O)O[C@@H](C(O)3)O[C@H](CO)[C@@H](C(O)3)O)=O)O)O[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O
M END
