Mol:FL5FADGL0037
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-2.6883 -3.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 -3.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 -3.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8546 -3.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 -2.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 -2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2786 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -0.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6174 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7927 -1.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -0.0732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.4485 -0.7446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2970 -0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -0.7446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4347 -0.0732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6892 -0.2861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.7879 -0.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 0.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0489 -0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 1.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 -3.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 -4.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7541 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -1.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -2.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 -0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 -0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -0.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 -0.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 -1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 0.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 0.8528 0.0000 C 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 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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
1 30 1 0 0 0 0
22 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 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 39 1 0 0 0 0
39 40 2 0 0 0 0
40 35 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
37 43 1 0 0 0 0
16 44 1 0 0 0 0
44 45 1 0 0 0 0
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 -0.3479 2.5073
S SKP 8
ID FL5FADGL0037
KNApSAcK_ID C00006008
NAME Isorhamnetin 3-(6''-galloylglucoside)
CAS_RN 115651-94-0
FORMULA C29H26O16
EXACTMASS 630.122084784
AVERAGEMASS 630.5071399999999
SMILES [C@@H](OC(=C4c(c5)cc(OC)c(O)c5)C(=O)c(c(O4)3)c(cc(O)c3)O)(C2O)O[C@@H]([C@H](O)C2O)COC(=O)c(c1)cc(O)c(c(O)1)O
M END
