Mol:FL5FAAGI0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
57 62 0 0 0 0 0 0 0 0999 V2000
-1.4951 0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4951 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 0.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 1.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 -0.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0510 2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9845 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6133 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4983 0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 0.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7725 0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 -1.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -1.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 -0.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 -0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -0.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 -1.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 -2.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 -2.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 -1.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 -1.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -1.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 -2.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -2.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 1.2432 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
3 21 1 0 0 0 0
6 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
27 28 1 1 0 0 0
28 29 1 1 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 27 1 0 0 0 0
27 33 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
30 18 1 0 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 1 0 0 0
41 36 1 1 0 0 0
41 42 1 0 0 0 0
36 43 1 0 0 0 0
37 44 1 0 0 0 0
38 45 1 0 0 0 0
40 20 1 0 0 0 0
47 46 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
51 46 1 1 0 0 0
51 52 1 0 0 0 0
46 53 1 0 0 0 0
47 54 1 0 0 0 0
48 55 1 0 0 0 0
50 42 1 0 0 0 0
32 56 1 0 0 0 0
56 57 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 56 57
M SBL 1 1 61
M SMT 1 ^CH2OH
M SBV 1 61 -6.5095 5.2176
S SKP 8
ID FL5FAAGI0012
KNApSAcK_ID C00005815
NAME Diphylloside B
CAS_RN 118544-18-6
FORMULA C38H48O19
EXACTMASS 808.278979354
AVERAGEMASS 808.77632
SMILES c(c5)(OC(C6O)OC(C(C6O)O)CO)c(c(c(c5O)1)OC(c(c4)ccc(O)c4)=C(OC(C(OC(C3O)OC(C(C3O)O)C)2)OC(C(C(O)2)O)C)C1=O)CC=C(C)C
M END
