Mol:FL5FCCNSS002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 37 0 0 0 0 0 0 0 0999 V2000 | + | 35 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.6264 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6264 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6264 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6264 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0701 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0701 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5138 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5138 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5138 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5138 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0701 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0701 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9575 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9575 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4012 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4012 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4012 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4012 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9575 0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9575 0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9575 -1.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9575 -1.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1549 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1549 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7219 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7219 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2889 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2889 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2889 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2889 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7219 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7219 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1549 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1549 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7219 2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7219 2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0129 -0.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0129 -0.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8734 -1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8734 -1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4255 -1.2692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4255 -1.2692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8265 -0.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8265 -0.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0410 -1.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0410 -1.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7667 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7667 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9836 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9836 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3443 1.5634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3443 1.5634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3443 2.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3443 2.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3443 1.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3443 1.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0625 -1.7237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0625 -1.7237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0695 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0695 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4618 -1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4618 -1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6609 -1.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6609 -1.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0625 -2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0625 -2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9836 0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9836 0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4836 1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4836 1.8253 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 |
| − | 16 18 1 0 0 0 0 | + | 16 18 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 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 26 28 2 0 0 0 0 | + | 26 28 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 15 24 1 0 0 0 0 | + | 15 24 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 29 31 2 0 0 0 0 | + | 29 31 2 0 0 0 0 |
| − | 29 32 2 0 0 0 0 | + | 29 32 2 0 0 0 0 |
| − | 33 29 1 0 0 0 0 | + | 33 29 1 0 0 0 0 |
| − | 30 3 1 0 0 0 0 | + | 30 3 1 0 0 0 0 |
| − | 1 34 1 0 0 0 0 | + | 1 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 1 2 34 35 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 36 -2.9836 0.9593 | + | M SVB 1 36 -2.9836 0.9593 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FCCNSS002 | + | ID FL5FCCNSS002 |
| − | KNApSAcK_ID C00004967 | + | KNApSAcK_ID C00004967 |
| − | NAME Rhamnetin 3,5,4'-tri-O-sulfate | + | NAME Rhamnetin 3,5,4'-tri-O-sulfate |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C16H12O16S3 | + | FORMULA C16H12O16S3 |
| − | EXACTMASS 555.928746406 | + | EXACTMASS 555.928746406 |
| − | AVERAGEMASS 556.45488 | + | AVERAGEMASS 556.45488 |
| − | SMILES COc(c3)cc(OS(O)(=O)=O)c(c32)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(c1)OS(O)(=O)=O | + | SMILES COc(c3)cc(OS(O)(=O)=O)c(c32)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(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/
35 37 0 0 0 0 0 0 0 0999 V2000
-2.6264 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5138 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5138 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 -1.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1549 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1549 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 -0.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 -1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -1.2692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8265 -0.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 -1.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9836 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 1.5634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 2.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 1.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -1.7237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 -1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 -1.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 1.8253 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
16 18 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
26 27 2 0 0 0 0
26 28 2 0 0 0 0
25 26 1 0 0 0 0
24 26 1 0 0 0 0
15 24 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
29 32 2 0 0 0 0
33 29 1 0 0 0 0
30 3 1 0 0 0 0
1 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 -2.9836 0.9593
S SKP 8
ID FL5FCCNSS002
KNApSAcK_ID C00004967
NAME Rhamnetin 3,5,4'-tri-O-sulfate
CAS_RN -
FORMULA C16H12O16S3
EXACTMASS 555.928746406
AVERAGEMASS 556.45488
SMILES COc(c3)cc(OS(O)(=O)=O)c(c32)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(c1)OS(O)(=O)=O
M END
