Mol:FL5FADNSS004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-2.5369 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9806 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9806 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -1.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8114 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8114 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 -1.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 0.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0348 -1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4474 -1.7587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 -1.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 -2.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 1.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 1.2986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 1.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 2.5817 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
18 3 1 0 0 0 0
1 19 1 0 0 0 0
22 23 2 0 0 0 0
22 24 2 0 0 0 0
21 22 1 0 0 0 0
20 22 1 0 0 0 0
8 20 1 0 0 0 0
27 28 2 0 0 0 0
27 29 2 0 0 0 0
26 27 1 0 0 0 0
25 27 1 0 0 0 0
15 25 1 0 0 0 0
16 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 1.1044 1.6886
S SKP 8
ID FL5FADNSS004
KNApSAcK_ID C00004971
NAME Isorhamnetin 3,4'-di-O-sulfate
CAS_RN 110209-95-5
FORMULA C16H12O13S2
EXACTMASS 475.97193185000003
AVERAGEMASS 476.39068000000003
SMILES COc(c1)c(ccc1C(O2)=C(OS(O)(=O)=O)C(=O)c(c(O)3)c(cc(O)c3)2)OS(O)(=O)=O
M END
