Mol:FL5FECNSS002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8962 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8962 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8962 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8962 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3399 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3399 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7836 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7836 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7836 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7836 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3399 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3399 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2273 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2273 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3290 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3290 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3290 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3290 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2273 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2273 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2273 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2273 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8851 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8851 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4521 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4521 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0191 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0191 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0191 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0191 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4521 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4521 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8851 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8851 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3393 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3393 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6107 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6107 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4521 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4521 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3706 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3706 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8469 -1.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8469 -1.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4245 -1.0676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4245 -1.0676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4245 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4245 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4245 -1.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4245 -1.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8988 -1.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8988 -1.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6107 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6107 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8962 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8962 -1.1501 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 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 8 22 1 0 0 0 0 | + | 8 22 1 0 0 0 0 |
| − | 23 26 1 0 0 0 0 | + | 23 26 1 0 0 0 0 |
| − | 2 27 1 0 0 0 0 | + | 2 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 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 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 29 | + | M SBL 1 1 29 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 29 -6.7522 4.5248 | + | M SBV 1 29 -6.7522 4.5248 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECNSS002 | + | ID FL5FECNSS002 |
| − | KNApSAcK_ID C00004978 | + | KNApSAcK_ID C00004978 |
| − | NAME Patuletin 3-O-sulfate | + | NAME Patuletin 3-O-sulfate |
| − | CAS_RN 74545-44-1 | + | CAS_RN 74545-44-1 |
| − | FORMULA C16H12O11S | + | FORMULA C16H12O11S |
| − | EXACTMASS 412.010031916 | + | EXACTMASS 412.010031916 |
| − | AVERAGEMASS 412.32588 | + | AVERAGEMASS 412.32588 |
| − | SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(O)c1 | + | SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-1.8962 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7836 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7836 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3393 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8469 -1.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -1.0676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -1.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 -1.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6107 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 -1.1501 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
16 20 1 0 0 0 0
1 21 1 0 0 0 0
23 24 2 0 0 0 0
23 25 2 0 0 0 0
22 23 1 0 0 0 0
8 22 1 0 0 0 0
23 26 1 0 0 0 0
2 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 ^OCH3
M SBV 1 29 -6.7522 4.5248
S SKP 8
ID FL5FECNSS002
KNApSAcK_ID C00004978
NAME Patuletin 3-O-sulfate
CAS_RN 74545-44-1
FORMULA C16H12O11S
EXACTMASS 412.010031916
AVERAGEMASS 412.32588
SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(O)c1
M END
