Mol:FL3FACCS0025
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-0.8095 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -2.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3702 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 2.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2782 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 0.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4856 0.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 -0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 -0.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 1.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3034 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 1.0699 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
1 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
13 9 1 0 0 0 0
16 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
6 23 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 28 1 0 0 0 0
15 38 1 0 0 0 0
3 39 1 0 0 0 0
34 40 1 0 0 0 0
40 41 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 ^CH2OH
M SBV 1 44 -6.8550 6.1966
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 CH2OH
M SBV 2 46 -5.9413 5.7100
S SKP 8
ID FL3FACCS0025
KNApSAcK_ID C00006200
NAME Flavocannabiside
CAS_RN 64661-76-3
FORMULA C27H30O16
EXACTMASS 610.153384912
AVERAGEMASS 610.5175
SMILES C(C(C1O)OC(OC(C(O)2)C(c(c34)c(cc(c3C(C=C(c(c5)ccc(O)c5O)O4)=O)O)O)OC(C2O)CO)C(O)C(O)1)O
M END
