Mol:FL3FECNSS007
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 33 0 0 0 0 0 0 0 0999 V2000 | + | 31 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.9280 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9280 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9280 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9280 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4769 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4769 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0259 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0259 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0259 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0259 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4769 0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4769 0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4252 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4252 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8763 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8763 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8763 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8763 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4252 0.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4252 0.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5969 -1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5969 -1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3271 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3271 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7869 -0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7869 -0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2466 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2466 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2466 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2466 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7869 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7869 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3271 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3271 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4769 -1.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4769 -1.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4428 0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4428 0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2466 0.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2466 0.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5871 1.2183 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5871 1.2183 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0713 1.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0713 1.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5871 1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5871 1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2686 1.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2686 1.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6256 -1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6256 -1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2471 -1.1536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2471 -1.1536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2471 -0.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2471 -0.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7628 -1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7628 -1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2471 -1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2471 -1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0483 1.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0483 1.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4691 2.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4691 2.5049 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 21 24 2 0 0 0 0 | + | 21 24 2 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 26 29 2 0 0 0 0 | + | 26 29 2 0 0 0 0 |
| − | 25 2 1 0 0 0 0 | + | 25 2 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 2.0483 1.5978 | + | M SVB 1 32 2.0483 1.5978 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FECNSS007 | + | ID FL3FECNSS007 |
| − | KNApSAcK_ID C00004407 | + | KNApSAcK_ID C00004407 |
| − | NAME 6-Hydroxyluteolin 3'-methyl ether 6,7-disulfate | + | NAME 6-Hydroxyluteolin 3'-methyl ether 6,7-disulfate |
| − | CAS_RN 111509-41-2 | + | CAS_RN 111509-41-2 |
| − | FORMULA C16H12O13S2 | + | FORMULA C16H12O13S2 |
| − | EXACTMASS 475.97193185000003 | + | EXACTMASS 475.97193185000003 |
| − | AVERAGEMASS 476.39068000000003 | + | AVERAGEMASS 476.39068000000003 |
| − | SMILES COc(c(O)3)cc(cc3)C(=C2)Oc(c1)c(C(=O)2)c(O)c(OS(O)(=O)=O)c1OS(O)(=O)=O | + | SMILES COc(c(O)3)cc(cc3)C(=C2)Oc(c1)c(C(=O)2)c(O)c(OS(O)(=O)=O)c1OS(O)(=O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-0.9280 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4252 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4252 0.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 -1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2466 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2466 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 -1.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4428 0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 0.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 1.2183 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 1.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 1.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6256 -1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -1.1536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -0.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 -1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 1.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 2.5049 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
20 15 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
19 21 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
25 2 1 0 0 0 0
16 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 2.0483 1.5978
S SKP 8
ID FL3FECNSS007
KNApSAcK_ID C00004407
NAME 6-Hydroxyluteolin 3'-methyl ether 6,7-disulfate
CAS_RN 111509-41-2
FORMULA C16H12O13S2
EXACTMASS 475.97193185000003
AVERAGEMASS 476.39068000000003
SMILES COc(c(O)3)cc(cc3)C(=C2)Oc(c1)c(C(=O)2)c(O)c(OS(O)(=O)=O)c1OS(O)(=O)=O
M END
