Mol:FL5FCENSS002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 34 0 0 0 0 0 0 0 0999 V2000 | + | 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 -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 | + | -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 | + | -1.8517 -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 -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 | + | -1.2954 -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 | + | -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 | + | -0.7391 -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 -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 | + | -0.1828 -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 -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 | + | -0.7391 -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 | + | 0.3733 -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 | + | 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 -0.4228 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 | + | 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 | + | 0.9403 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 | + | 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 | + | -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 | + | 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 | + | 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 | + | 0.5763 -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 | + | 0.9773 -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 | + | 0.1918 -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 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 | + | 0.9609 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 | + | 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 | + | 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 | + | 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 | + | 2.0320 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 0.2718 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 | + | -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 | + | -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 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 18 3 1 0 0 0 0 | + | 18 3 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 2 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 24 26 2 0 0 0 0 | + | 24 26 2 0 0 0 0 |
| − | 24 27 2 0 0 0 0 | + | 24 27 2 0 0 0 0 |
| − | 28 24 1 0 0 0 0 | + | 28 24 1 0 0 0 0 |
| − | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 1 31 1 0 0 0 0 | + | 1 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 33 | + | M SBL 2 1 33 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 33 -2.7465 -0.0926 | + | M SVB 2 33 -2.7465 -0.0926 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 31 2.032 0.6843 | + | M SVB 1 31 2.032 0.6843 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FCENSS002 | + | ID FL5FCENSS002 |
| − | KNApSAcK_ID C00004976 | + | KNApSAcK_ID C00004976 |
| − | NAME Ombuin 3,3'-di-O-sulfate | + | NAME Ombuin 3,3'-di-O-sulfate |
| − | CAS_RN 79174-99-5 | + | CAS_RN 79174-99-5 |
| − | FORMULA C17H14O13S2 | + | FORMULA C17H14O13S2 |
| − | EXACTMASS 489.987581914 | + | EXACTMASS 489.987581914 |
| − | AVERAGEMASS 490.41726 | + | 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 | + | 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 | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
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
