Mol:FL5FECNSS003
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 |
| − | -1.7479 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7479 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7479 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7479 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1916 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1916 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6353 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6353 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6353 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6353 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1916 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1916 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0790 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0790 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4773 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4773 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4773 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4773 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0790 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0790 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0790 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0790 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0334 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0334 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6004 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6004 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1674 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1674 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1674 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1674 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6004 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6004 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0334 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0334 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1910 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1910 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7590 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7590 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6004 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6004 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9952 -1.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9952 -1.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3596 0.7191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3596 0.7191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3596 1.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3596 1.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7590 0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7590 0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9519 0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9519 0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3596 0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3596 0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4624 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4624 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7479 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7479 -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 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 22 24 2 0 0 0 0 | + | 22 24 2 0 0 0 0 |
| − | 22 25 2 0 0 0 0 | + | 22 25 2 0 0 0 0 |
| − | 26 22 1 0 0 0 0 | + | 26 22 1 0 0 0 0 |
| − | 26 1 1 0 0 0 0 | + | 26 1 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 -6.6039 4.5248 | + | M SBV 1 29 -6.6039 4.5248 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECNSS003 | + | ID FL5FECNSS003 |
| − | KNApSAcK_ID C00004979 | + | KNApSAcK_ID C00004979 |
| − | NAME Patuletin 7-O-sulfate | + | NAME Patuletin 7-O-sulfate |
| − | CAS_RN 33429-81-1 | + | CAS_RN 33429-81-1 |
| − | FORMULA C16H12O11S | + | FORMULA C16H12O11S |
| − | EXACTMASS 412.010031916 | + | EXACTMASS 412.010031916 |
| − | AVERAGEMASS 412.32588 | + | AVERAGEMASS 412.32588 |
| − | SMILES COc(c(O)1)c(cc(O2)c(C(=O)C(O)=C2c(c3)cc(O)c(O)c3)1)OS(O)(=O)=O | + | SMILES COc(c(O)1)c(cc(O2)c(C(=O)C(O)=C2c(c3)cc(O)c(O)c3)1)OS(O)(=O)=O |
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
-1.7479 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1916 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1916 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 -1.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 0.7191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 1.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4624 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 -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
8 21 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 2 0 0 0 0
26 22 1 0 0 0 0
26 1 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 -6.6039 4.5248
S SKP 8
ID FL5FECNSS003
KNApSAcK_ID C00004979
NAME Patuletin 7-O-sulfate
CAS_RN 33429-81-1
FORMULA C16H12O11S
EXACTMASS 412.010031916
AVERAGEMASS 412.32588
SMILES COc(c(O)1)c(cc(O2)c(C(=O)C(O)=C2c(c3)cc(O)c(O)c3)1)OS(O)(=O)=O
M END
