Mol:FL5FAAGL0105
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
75 82 0 0 0 0 0 0 0 0999 V2000
-0.1565 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1565 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 1.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7588 1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7588 2.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 2.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 2.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7126 1.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 2.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 -0.5187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.5800 -0.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7931 -0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 -1.6265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2515 -2.0143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0385 -1.2687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.0586 0.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 -1.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 -2.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 -0.6206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8541 -0.6206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3327 -0.1163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.1544 0.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 0.5912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9503 0.0867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6175 0.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 -1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 -1.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0489 -0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -0.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 1.5622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5737 1.0270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9898 1.2540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3813 1.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8359 1.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4322 1.4554 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.4323 1.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 0.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 0.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 -0.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 -1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0916 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 -1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0916 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 -2.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3382 -0.8489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6612 -0.7640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5644 -0.1349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1059 0.3228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8518 0.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 -0.3747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.3382 -1.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 -1.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 -0.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 -3.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 2.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8003 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9372 0.9926 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
1 18 1 0 0 0 0
15 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 30 1 1 0 0 0
35 36 1 0 0 0 0
30 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
34 27 1 0 0 0 0
3 40 1 0 0 0 0
41 42 1 1 0 0 0
42 43 1 1 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 41 1 0 0 0 0
41 47 1 0 0 0 0
42 48 1 0 0 0 0
43 49 1 0 0 0 0
44 18 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 54 1 0 0 0 0
57 60 1 0 0 0 0
61 62 1 1 0 0 0
62 63 1 1 0 0 0
64 63 1 1 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 61 1 0 0 0 0
61 67 1 0 0 0 0
62 68 1 0 0 0 0
63 69 1 0 0 0 0
64 48 1 0 0 0 0
24 70 1 0 0 0 0
70 71 1 0 0 0 0
46 72 1 0 0 0 0
72 73 1 0 0 0 0
66 74 1 0 0 0 0
74 75 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 74 75
M SBL 3 1 81
M SMT 3 CH2OH
M SVB 3 81 -4.4655 -1.0205
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 72 73
M SBL 2 1 79
M SMT 2 CH2OH
M SVB 2 79 -2.6529 2.1615
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 70 71
M SBL 1 1 77
M SMT 1 CH2OH
M SVB 1 77 2.9687 -2.2594
S SKP 8
ID FL5FAAGL0105
KNApSAcK_ID C00005926
NAME Kaempferol 3-neohesperidoside-7-(2''-p-coumaryllaminaribioside)
CAS_RN 173268-25-2
FORMULA C48H56O27
EXACTMASS 1064.300896586
AVERAGEMASS 1064.94204
SMILES c(c1O)cc(C(=C6O[C@@H](C(O[C@@H](O8)[C@H]([C@H](O)[C@@H](C8C)O)O)7)O[C@H](CO)[C@H](O)C(O)7)Oc(c(C6=O)5)cc(cc5O)O[C@@H]([C@H]2OC(C=Cc(c4)ccc(O)c4)=O)OC([C@@H]([C@@H]2O[C@H](O3)[C@H]([C@@H](O)[C@@H](O)C3CO)O)O)CO)cc1
M END
