Mol:FL3FGLNS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 34 0 0 0 0 0 0 0 0999 V2000
-2.2410 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 0.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -1.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 -0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 -0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0984 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -3.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 2.2500 0.0000 C 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
16 18 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
14 23 1 0 0 0 0
23 24 1 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
3 29 1 0 0 0 0
29 30 1 0 0 0 0
17 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 7 SUP
M SLB 1 7 7
M SAL 7 2 31 32
M SBL 7 1 33
M SMT 7 OCH3
M SVB 7 33 0.183 1.384
M STY 1 6 SUP
M SLB 1 6 6
M SAL 6 2 29 30
M SBL 6 1 31
M SMT 6 OCH3
M SVB 6 31 -2.1212 -1.3346
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 27 28
M SBL 5 1 29
M SMT 5 OCH3
M SVB 5 29 2.241 1.0925
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 25 26
M SBL 4 1 27
M SMT 4 OCH3
M SVB 4 27 -2.5983 0.4082
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 23 24
M SBL 3 1 25
M SMT 3 OCH3
M SVB 3 25 1.8838 -0.0957
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 -1.4067 0.6837
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 -2.9555 -0.7614
S SKP 8
ID FL3FGLNS0007
KNApSAcK_ID C00003981
NAME Agehoustin C
CAS_RN 97564-57-3
FORMULA C22H24O10
EXACTMASS 448.136946988
AVERAGEMASS 448.41996000000006
SMILES c(C2=O)(c(OC)3)c(c(OC)c(OC)c(OC)3)OC(=C2)c(c1OC)cc(c(OC)c(O)1)OC
M END
