Mol:FL5FAAGL0097
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
69 75 0 0 0 0 0 0 0 0999 V2000
-2.9199 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 1.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4284 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4284 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 0.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0424 -1.9352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4603 -1.7850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4880 -1.1903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1974 -0.6771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8359 -0.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7795 -1.5221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.0424 -2.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 -2.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 -1.8040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5064 -1.8040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9656 -2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7614 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3023 -2.4270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7607 -2.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 -3.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0581 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 -0.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5831 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5366 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5366 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 -0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 2.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 1.9073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4957 2.5378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3155 3.1722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8834 3.5002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7033 2.8696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9280 4.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9611 3.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0781 2.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 -1.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 -1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1213 2.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 -1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9332 -3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 -3.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 0.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 0.3195 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
15 19 1 0 0 0 0
8 20 1 0 0 0 0
3 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 20 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
32 30 1 0 0 0 0
39 40 1 0 0 0 0
40 31 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 44 1 0 0 0 0
47 50 1 0 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 1 0 0 0
56 51 1 1 0 0 0
55 57 1 0 0 0 0
54 58 1 0 0 0 0
53 59 1 0 0 0 0
18 52 1 0 0 0 0
46 60 1 0 0 0 0
60 61 1 0 0 0 0
56 62 1 0 0 0 0
62 63 1 0 0 0 0
27 64 1 0 0 0 0
64 65 1 0 0 0 0
34 66 1 0 0 0 0
66 67 1 0 0 0 0
48 68 1 0 0 0 0
68 69 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 66 67
M SBL 5 1 72
M SMT 5 CH2OH
M SVB 5 72 0.9332 -3.8624
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 64 65
M SBL 4 1 70
M SMT 4 CH2OH
M SVB 4 70 -1.3871 -1.1093
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 62 63
M SBL 3 1 68
M SMT 3 CH2OH
M SVB 3 68 -4.2238 3.3532
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 68 69
M SBL 2 1 74
M SMT 2 OCH3
M SVB 2 74 3.5094 0.732
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 60 61
M SBL 1 1 66
M SMT 1 OCH3
M SVB 1 66 3.0267 -1.1778
S SKP 8
ID FL5FAAGL0097
KNApSAcK_ID C00005916
NAME Kaempferol 3-(2'''-sinapylsophoroside)-7-glucoside
CAS_RN 82540-86-1,112294-86-7
FORMULA C44H50O25
EXACTMASS 978.26411715
AVERAGEMASS 978.8528000000001
SMILES c(C=CC(=O)OC(C(O)2)[C@H](O[C@H]([C@@H]3OC(=C6c(c7)ccc(O)c7)C(c(c(O6)4)c(O)cc(O[C@H](C5O)O[C@@H](CO)[C@H](C5O)O)c4)=O)[C@H]([C@H](C(O3)CO)O)O)O[C@@H]([C@@H]2O)CO)(c1)cc(c(O)c(OC)1)OC
M END
