Mol:FL4DAAGI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
39 42 0 0 0 0 0 0 0 0999 V2000
-0.4438 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 -0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 -0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 0.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7631 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 0.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 -0.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 -0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 0.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9424 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 -1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 -1.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 0.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 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
9 17 1 1 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
19 22 1 1 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 20 1 0 0 0 0
22 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
14 28 1 0 0 0 0
6 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
3 34 1 0 0 0 0
7 35 2 0 0 0 0
8 36 1 6 0 0 0
8 37 1 1 0 0 0
24 38 1 0 0 0 0
38 39 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 41
M SMT 1 ^CH2OH
M SBV 1 41 -5.9635 4.4951
S SKP 8
ID FL4DAAGI0001
KNApSAcK_ID C00000989
NAME Phellamurin
CAS_RN 52589-11-4
FORMULA C26H30O11
EXACTMASS 518.1788118019999
AVERAGEMASS 518.5098
SMILES c(c1C(O4)([H])C(C(c(c43)c(O)cc(c(CC=C(C)C)3)OC(C2O)OC(CO)C(O)C2O)=O)([H])O)cc(O)cc1
M END
