Mol:FL5FECNSS004
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 |
| − | -1.8962 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8962 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8962 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8962 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3399 -1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3399 -1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7836 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7836 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7836 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7836 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3399 -0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3399 -0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2273 -1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2273 -1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3290 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3290 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3290 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3290 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2273 -0.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2273 -0.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2273 -2.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2273 -2.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8851 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8851 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4521 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4521 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0191 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0191 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0191 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0191 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4521 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4521 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8851 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8851 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3393 -2.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3393 -2.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6107 0.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6107 0.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5079 -0.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5079 -0.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4315 1.7301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4315 1.7301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4315 2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4315 2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0321 1.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0321 1.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8392 1.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8392 1.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4315 1.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4315 1.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8882 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8882 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2082 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2082 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5688 -1.7272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5688 -1.7272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5688 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5688 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5688 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5688 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6107 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6107 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8962 -1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8962 -1.7065 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 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 2 0 0 0 0 |
| − | 21 24 2 0 0 0 0 | + | 21 24 2 0 0 0 0 |
| − | 25 21 1 0 0 0 0 | + | 25 21 1 0 0 0 0 |
| − | 16 25 1 0 0 0 0 | + | 16 25 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 28 30 2 0 0 0 0 | + | 28 30 2 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 8 26 1 0 0 0 0 | + | 8 26 1 0 0 0 0 |
| − | 2 31 1 0 0 0 0 | + | 2 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 33 -6.7522 3.9683 | + | M SBV 1 33 -6.7522 3.9683 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECNSS004 | + | ID FL5FECNSS004 |
| − | KNApSAcK_ID C00004980 | + | KNApSAcK_ID C00004980 |
| − | NAME Patuletin 3,3'-di-O-sulfate | + | NAME Patuletin 3,3'-di-O-sulfate |
| − | CAS_RN 108925-76-4 | + | CAS_RN 108925-76-4 |
| − | FORMULA C16H12O14S2 | + | FORMULA C16H12O14S2 |
| − | EXACTMASS 491.96684647200004 | + | EXACTMASS 491.96684647200004 |
| − | AVERAGEMASS 492.39008 | + | AVERAGEMASS 492.39008 |
| − | SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(c(O)c1)OS(O)(=O)=O | + | SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(c(O)c1)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
-1.8962 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7836 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7836 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 -1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 -0.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 -2.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3393 -2.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 0.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -0.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 1.7301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 1.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 1.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 1.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 -1.7272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6107 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 -1.7065 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
15 19 1 0 0 0 0
20 1 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 2 0 0 0 0
25 21 1 0 0 0 0
16 25 1 0 0 0 0
28 29 2 0 0 0 0
28 30 2 0 0 0 0
27 28 1 0 0 0 0
26 28 1 0 0 0 0
8 26 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 33
M SMT 1 ^OCH3
M SBV 1 33 -6.7522 3.9683
S SKP 8
ID FL5FECNSS004
KNApSAcK_ID C00004980
NAME Patuletin 3,3'-di-O-sulfate
CAS_RN 108925-76-4
FORMULA C16H12O14S2
EXACTMASS 491.96684647200004
AVERAGEMASS 492.39008
SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(c(O)c1)OS(O)(=O)=O
M END
