Mol:FL5FADNSS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-1.3200 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4613 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 0.1051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 0.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -0.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 -1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 -2.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7282 -1.6743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 -2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 2.5883 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
15 18 1 0 0 0 0
19 3 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
1 21 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
8 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 2.3213 1.6952
S SKP 8
ID FL5FADNSS003
KNApSAcK_ID C00004970
NAME Isorhamnetin 3,7-di-O-sulfate
CAS_RN 79174-97-3
FORMULA C16H12O13S2
EXACTMASS 475.97193185000003
AVERAGEMASS 476.39068000000003
SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1
M END
