Mol:FL5FADGL0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-2.8597 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 1.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -0.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 1.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 0.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -0.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9216 2.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1503 -1.0897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.4325 -0.7533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2476 -1.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4325 -2.0513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1503 -2.3879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0346 -1.7407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0172 -0.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -2.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 -3.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 0.2124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6270 -0.3716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2640 -0.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8788 -0.1172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4321 0.3296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8747 0.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 -0.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8700 -0.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 0.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 -2.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 2.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 3.8358 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
1 18 1 0 0 0 0
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 15 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 19 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
28 31 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 0 0 0 0
16 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 42 43
M SBL 3 1 46
M SMT 3 CH2OH
M SVB 3 46 -0.5913 -2.3721
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 44
M SMT 2 CH2OH
M SVB 2 44 3.2506 0.0078
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 0.772 2.9385
S SKP 8
ID FL5FADGL0007
KNApSAcK_ID C00005544
NAME Isorhamnetin 3-sophoroside
CAS_RN 74137-43-2
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES OC[C@H]([C@H](O)1)O[C@@H](OC(=C4c(c5)cc(OC)c(O)c5)C(=O)c(c3O4)c(cc(c3)O)O)C(O[C@@H](O2)[C@H](O)[C@@H]([C@@H](C2CO)O)O)C1O
M END
