Mol:FL5FFCNSS002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 35 0 0 0 0 0 0 0 0999 V2000
-2.1546 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -0.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -2.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -2.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 0.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8873 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 -1.8858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 -1.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 -2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 2.0025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6984 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -0.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 0.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 1.1291 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
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
3 18 1 0 0 0 0
19 15 1 0 0 0 0
4 3 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 8 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
16 25 1 0 0 0 0
1 30 1 0 0 0 0
30 31 1 0 0 0 0
6 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 -1.3433 0.2191
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 -2.5118 -0.043
S SKP 8
ID FL5FFCNSS002
KNApSAcK_ID C00006077
NAME Gossypetin 7,8-dimethyl ether 3,3'-disulfate;2-[4-Hydroxy-3-(sulfooxy)phenyl]-5-hydroxy-7,8-dimethoxy-3-(sulfooxy)-4H-1-benzopyran-4-one
CAS_RN 164163-87-5
FORMULA C17H14O14S2
EXACTMASS 505.982496536
AVERAGEMASS 506.41666000000004
SMILES COc(c3)c(OC)c(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(O)c2)OS(O)(=O)=O
M END
