Mol:FL5FGLNS0013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 35 0 0 0 0 0 0 0 0999 V2000
-2.2410 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 0.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -1.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 0.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8502 -1.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 -1.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -1.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -2.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 -0.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 -0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 1.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3171 2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4062 -0.7079 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
6 18 1 0 0 0 0
18 19 1 0 0 0 0
1 20 1 0 0 0 0
20 21 1 0 0 0 0
8 22 1 0 0 0 0
22 23 1 0 0 0 0
3 24 1 0 0 0 0
24 25 1 0 0 0 0
2 26 1 0 0 0 0
26 27 1 0 0 0 0
15 28 1 0 0 0 0
28 29 1 0 0 0 0
17 30 1 0 0 0 0
30 31 1 0 0 0 0
14 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 8 SUP
M SLB 1 8 8
M SAL 8 2 32 33
M SBL 8 1 34
M SMT 8 OCH3
M SVB 8 34 1.8838 0.0858
M STY 1 7 SUP
M SLB 1 7 7
M SAL 7 2 30 31
M SBL 7 1 32
M SMT 7 OCH3
M SVB 7 32 0.183 1.5655
M STY 1 6 SUP
M SLB 1 6 6
M SAL 6 2 28 29
M SBL 6 1 30
M SMT 6 OCH3
M SVB 6 30 2.241 1.274
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 26 27
M SBL 5 1 28
M SMT 5 OCH3
M SVB 5 28 -2.9555 -0.5799
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 24 25
M SBL 4 1 26
M SMT 4 OCH3
M SVB 4 26 -2.1212 -1.153
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 22 23
M SBL 3 1 24
M SMT 3 OCH3
M SVB 3 24 0.183 -0.8776
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 20 21
M SBL 2 1 22
M SMT 2 OCH3
M SVB 2 22 -2.5983 0.5898
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 18 19
M SBL 1 1 20
M SMT 1 OCH3
M SVB 1 20 -1.4067 0.8652
S SKP 8
ID FL5FGLNS0013
KNApSAcK_ID C00004857
NAME Purpurascenin
CAS_RN 79105-52-5
FORMULA C23H26O10
EXACTMASS 462.152597052
AVERAGEMASS 462.44654
SMILES O(C=2c(c(OC)3)cc(c(c3)OC)OC)c(c1C(=O)C(OC)2)c(OC)c(OC)c(c1OC)OC
M END
