Mol:FL3FEAGS0017
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-0.5763 1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5763 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 2.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 0.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0265 0.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 0.2052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4728 -0.3645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8513 -0.1228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2516 -0.1163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6874 0.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 0.0916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.4593 0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 -0.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4952 -0.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 -1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 -1.3312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6799 -1.9009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0584 -1.6592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4588 -1.6527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8945 -1.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 -1.4448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.2032 -1.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7024 -2.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 2.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 1.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 1.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 2.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3613 -0.8329 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 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
18 3 1 0 0 0 0
2 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
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 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
31 36 1 0 0 0 0
32 37 1 0 0 0 0
29 30 1 0 0 0 0
33 28 1 0 0 0 0
23 19 1 0 0 0 0
15 38 1 0 0 0 0
38 39 1 0 0 0 0
25 40 1 0 0 0 0
40 41 1 0 0 0 0
1 42 1 0 0 0 0
42 43 1 0 0 0 0
35 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 44 45
M SBL 4 1 48
M SMT 4 CH2OH
M SVB 4 48 -2.5644 -1.0464
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 -2.5606 0.8217
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 OCH3
M SVB 2 46 -0.9336 1.8191
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 42
M SMT 1 OCH3
M SVB 1 42 3.0578 2.2569
S SKP 8
ID FL3FEAGS0017
KNApSAcK_ID C00004233
NAME Scutellarein 7,4'-dimethyl ether 6-sophoroside
CAS_RN 57498-68-7
FORMULA C29H34O16
EXACTMASS 638.18468504
AVERAGEMASS 638.57066
SMILES O([C@@H]([C@H]4O[C@@H]([C@@H](O)5)OC([C@@H]([C@H](O)5)O)CO)OC(CO)[C@@H]([C@@H]4O)O)c(c(O)3)c(OC)cc(c13)OC(c(c2)ccc(OC)c2)=CC1=O
M END
