Mol:FL4DAAGS0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.5996 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5996 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9630 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9630 0.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9630 -1.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5923 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5923 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1328 0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 -1.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 -0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 -0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 0.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 -0.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 -0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 0.6018 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
3 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 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 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
8 19 1 1 0 0 0
15 20 1 0 0 0 0
2 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 ^CH2OH
M SBV 1 34 -8.1772 4.3493
S SKP 8
ID FL4DAAGS0006
KNApSAcK_ID C00008674
NAME Sinensin
CAS_RN 28189-90-4
FORMULA C21H22O11
EXACTMASS 450.116211546
AVERAGEMASS 450.39278
SMILES c(c4)c(ccc(O)4)C(C3O)Oc(c1)c(C3=O)c(cc(OC(O2)C(O)C(O)C(O)C2CO)1)O
M END
