Mol:FL1A3CGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
0.3233 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4724 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4724 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 -0.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 0.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3939 -0.1464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0227 -0.6364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4882 -0.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9725 -0.4229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3473 -0.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 -0.2949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9849 -0.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1820 -0.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 0.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 1.9164 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
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 2 0 0 0 0
11 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
15 18 1 0 0 0 0
7 19 2 0 0 0 0
16 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
26 30 1 0 0 0 0
24 10 1 0 0 0 0
3 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
S SKP 8
ID FL1A3CGS0002
KNApSAcK_ID C00008051
NAME Maritimetin 6-(6''-acetylglucoside)
CAS_RN 134955-56-9
FORMULA C23H22O12
EXACTMASS 490.111126168
AVERAGEMASS 490.41358
SMILES O(C(COC(C)=O)1)[C@@H](Oc(c2O)ccc(c3=O)c2oc3=Cc(c4)ccc(O)c4O)[C@@H](O)[C@H]([C@H]1O)O
M END
