Mol:FLIAEAGS0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-3.2084 1.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 2.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 0.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -0.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 0.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 0.1348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2652 -0.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 -0.1473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4140 -0.2541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9407 0.2331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.4730 -0.0137 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.1059 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 0.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5181 0.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 0.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 -1.6439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7456 -2.1168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2615 -1.9162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7592 -1.9108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3975 -1.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 -1.7383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9269 -1.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 -2.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5570 -2.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 -1.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 -0.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 2.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 3.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
1 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
6 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
18 15 1 0 0 0 0
10 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
22 26 1 0 0 0 0
18 20 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
23 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
26 39 1 0 0 0 0
39 33 1 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
9 42 1 0 0 0 0
42 43 1 0 0 0 0
1 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 40 41
M SBL 3 1 44
M SMT 3 CH2OH
M SVB 3 44 1.5983 -1.0063
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 44 45
M SBL 2 1 48
M SMT 2 OCH3
M SVB 2 48 -3.5656 2.4123
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 OCH3
M SVB 1 46 -3.9229 1.2521
S SKP 8
ID FLIAEAGS0006
KNApSAcK_ID C00010127
NAME 7-O-Methyltectorigenin 4'-O-gentiobioside
CAS_RN 68418-92-8
FORMULA C29H34O16
EXACTMASS 638.18468504
AVERAGEMASS 638.57066
SMILES c(c1)(OC)c(c(O)c(C(=O)2)c1OC=C2c(c3)ccc(O[C@H](O4)C(O)C([C@@H](O)[C@@H](CO[C@@H]([C@@H](O)5)OC([C@H](O)[C@@H]5O)CO)4)O)c3)OC
M END
