Mol:FL3FAGNSS002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.0132 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0132 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0132 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0132 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5621 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5621 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1110 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1110 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1110 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1110 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5621 -0.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5621 -0.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3400 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3400 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7911 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7911 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7911 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7911 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3400 -0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3400 -0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3400 -2.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3400 -2.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2420 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2420 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7017 -0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7017 -0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1614 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1614 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1614 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1614 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7017 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7017 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2420 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2420 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5621 -2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5621 -2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6211 0.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6211 0.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6211 -0.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6211 -0.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7102 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7102 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7102 1.6177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7102 1.6177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2260 1.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2260 1.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7102 2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7102 2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0288 1.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0288 1.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4839 -0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4839 -0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1054 -0.4655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1054 -0.4655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1054 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1054 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6211 -0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6211 -0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1054 -1.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1054 -1.0156 0.0000 O 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 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 22 25 2 0 0 0 0 | + | 22 25 2 0 0 0 0 |
| − | 21 16 1 0 0 0 0 | + | 21 16 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 27 30 2 0 0 0 0 | + | 27 30 2 0 0 0 0 |
| − | 26 1 1 0 0 0 0 | + | 26 1 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAGNSS002 | + | ID FL3FAGNSS002 |
| − | KNApSAcK_ID C00004457 | + | KNApSAcK_ID C00004457 |
| − | NAME Tricetin 7,3'-disulfate | + | NAME Tricetin 7,3'-disulfate |
| − | CAS_RN 59176-60-2 | + | CAS_RN 59176-60-2 |
| − | FORMULA C15H10O13S2 | + | FORMULA C15H10O13S2 |
| − | EXACTMASS 461.956281786 | + | EXACTMASS 461.956281786 |
| − | AVERAGEMASS 462.3641 | + | AVERAGEMASS 462.3641 |
| − | SMILES Oc(c1)c(O)c(cc1C(=C3)Oc(c2)c(C(=O)3)c(O)cc2OS(O)(=O)=O)OS(O)(=O)=O | + | SMILES Oc(c1)c(O)c(cc1C(=C3)Oc(c2)c(C(=O)3)c(O)cc2OS(O)(=O)=O)OS(O)(=O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-1.0132 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5621 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5621 -0.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7911 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7911 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -2.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 -0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5621 -2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 0.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 -0.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 1.6177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 1.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 1.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4839 -0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 -0.4655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 -1.0156 0.0000 O 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
15 19 1 0 0 0 0
14 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
21 16 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
26 1 1 0 0 0 0
S SKP 8
ID FL3FAGNSS002
KNApSAcK_ID C00004457
NAME Tricetin 7,3'-disulfate
CAS_RN 59176-60-2
FORMULA C15H10O13S2
EXACTMASS 461.956281786
AVERAGEMASS 462.3641
SMILES Oc(c1)c(O)c(cc1C(=C3)Oc(c2)c(C(=O)3)c(O)cc2OS(O)(=O)=O)OS(O)(=O)=O
M END
