Mol:FL5FCDNSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.0273 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9147 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9147 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3209 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3209 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5444 -1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 -2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0209 -1.6743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3016 -1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 -2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 0.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0638 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
18 3 1 0 0 0 0
21 22 2 0 0 0 0
21 23 2 0 0 0 0
20 21 1 0 0 0 0
19 21 1 0 0 0 0
8 19 1 0 0 0 0
15 24 1 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
16 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 1.6139 1.6952
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -2.3658 0.4617
S SKP 8
ID FL5FCDNSS001
KNApSAcK_ID C00004974
NAME Rhamnazin 3-O-sulfate
CAS_RN -
FORMULA C17H14O10S
EXACTMASS 410.030767358
AVERAGEMASS 410.35306
SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(OC)c(O)c2
M END
