Mol:FL5FCENSS002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 34 0 0 0 0 0 0 0 0999 V2000
-2.4080 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 -1.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 -1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 -1.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 -1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -1.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 -0.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 -2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 -0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 -2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 -1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 -2.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 -2.3064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9773 -2.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 -2.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 1.7087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.7781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 1.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 0.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 -0.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 0.7947 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
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 2 0 0 0 0
28 24 1 0 0 0 0
16 28 1 0 0 0 0
15 29 1 0 0 0 0
29 30 1 0 0 0 0
1 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 33
M SMT 2 OCH3
M SVB 2 33 -2.7465 -0.0926
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 31
M SMT 1 OCH3
M SVB 1 31 2.032 0.6843
S SKP 8
ID FL5FCENSS002
KNApSAcK_ID C00004976
NAME Ombuin 3,3'-di-O-sulfate
CAS_RN 79174-99-5
FORMULA C17H14O13S2
EXACTMASS 489.987581914
AVERAGEMASS 490.41726
SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(OC)c2)OS(O)(=O)=O
M END
