Mol:FL7AAGGL0022
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
56 61 0 0 0 0 0 0 0 0999 V2000
-1.5627 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 1.4960 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.2186 1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 2.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 1.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 2.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -0.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0786 -0.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 0.1119 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9352 -0.4092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5137 -0.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -0.4092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3965 0.1119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8180 -0.0534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6773 -0.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 0.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 -0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -0.6019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9590 -1.0918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4245 -0.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8135 -1.0320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2835 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -0.7503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9211 -0.5501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -1.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 -1.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -1.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 -1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -2.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -2.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 -2.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 0.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -3.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 3.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 1.1687 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 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
24 30 1 0 0 0 0
22 20 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
36 40 1 0 0 0 0
34 19 1 0 0 0 0
30 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 45 1 0 0 0 0
48 51 1 0 0 0 0
42 52 2 0 0 0 0
40 53 1 0 0 0 0
49 54 1 0 0 0 0
15 55 1 0 0 0 0
13 56 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 53
M SBL 1 1 43
M SMT 1 CH2OH
M SVB 1 43 -3.1369 -0.3646
S SKP 8
ID FL7AAGGL0022
KNApSAcK_ID C00006885
NAME Bisdemalonylsalviadelphin
CAS_RN 128508-47-4
FORMULA C36H37O20
EXACTMASS 789.187818624
AVERAGEMASS 789.66698
SMILES c(c5)(c4c(O[C@@H]([C@@H](O)6)OC([C@@H]([C@@H]6O)O)CO)cc5O)[o+1]c(c(c4)O[C@@H](C2O)O[C@H](COC(=O)C=Cc(c3)ccc(c(O)3)O)[C@H](O)C2O)c(c1)cc(O)c(O)c(O)1
M END
