Mol:FL7ADINS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 32 0 0 0 0 0 0 0 0999 V2000
-2.1431 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 0.6360 0.0000 O 0 3 0 0 0 3 0 0 0 0 0 0
-2.8597 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 0.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 -1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -1.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1438 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 1.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 -3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 0.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 3.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
2 4 2 0
2 5 1 0
3 6 1 0
3 7 1 0
4 8 1 0
4 9 1 0
5 10 2 0
6 8 2 0
8 11 1 0
9 12 2 0
10 12 1 0
10 13 1 0
12 14 1 0
13 15 2 0
13 16 1 0
15 17 1 0
16 18 2 0
17 19 2 0
18 19 1 0
19 20 1 0
9 21 1 0
21 22 1 0
22 11 1 0
21 23 2 0
22 24 2 0
23 25 1 0
18 26 1 0
17 27 1 0
27 28 1 0
26 29 1 0
M CHG 1 5 1
S SKP 9
AUTODRAW FALSE
ID FL7ADINS0001
KNApSAcK_ID
NAME Vitisidin A
CAS_RN 300817-31-6
FORMULA C20H15O9
EXACTMASS 399.071607078
AVERAGEMASS 399.3277
SMILES COc(c1)c(O)c(OC)cc1c([o+1]2)c(O)c(C(=CO)4)c(c3OC(=O)4)c(cc(O)c3)2
M END
