Mol:FL5FFCNS0029
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9631 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9631 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9631 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9631 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4068 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4068 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8505 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8505 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8505 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8505 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4068 0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4068 0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2942 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2942 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2621 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2621 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2621 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2621 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2942 0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2942 0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2942 -1.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2942 -1.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8182 0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8182 0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3852 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3852 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9522 0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9522 0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9522 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9522 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3852 1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3852 1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8182 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8182 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4068 -1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4068 -1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9522 0.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9522 0.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4068 0.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4068 0.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9629 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9629 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9629 1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9629 1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3810 1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3810 1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6686 1.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6686 1.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1100 2.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1100 2.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1281 -1.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1281 -1.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9941 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9941 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3203 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3203 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8203 1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8203 1.3243 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 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 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 |
| − | 16 24 1 0 0 0 0 | + | 16 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 8 26 1 0 0 0 0 | + | 8 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 28 29 | + | M SAL 3 2 28 29 |
| − | M SBL 3 1 30 | + | M SBL 3 1 30 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 30 -2.3203 0.4583 | + | M SVB 3 30 -2.3203 0.4583 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 26 27 | + | M SAL 2 2 26 27 |
| − | M SBL 2 1 28 | + | M SBL 2 1 28 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 28 0.461 -1.009 | + | M SVB 2 28 0.461 -1.009 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 24 25 | + | M SAL 1 2 24 25 |
| − | M SBL 1 1 26 | + | M SBL 1 1 26 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 26 1.6686 1.7188 | + | M SVB 1 26 1.6686 1.7188 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFCNS0029 | + | ID FL5FFCNS0029 |
| − | KNApSAcK_ID C00004941 | + | KNApSAcK_ID C00004941 |
| − | NAME Gossypetin 3,7,3'-trimethyl ether 8-acetate | + | NAME Gossypetin 3,7,3'-trimethyl ether 8-acetate |
| − | CAS_RN 83159-16-4 | + | CAS_RN 83159-16-4 |
| − | FORMULA C20H18O9 | + | FORMULA C20H18O9 |
| − | EXACTMASS 402.095082174 | + | EXACTMASS 402.095082174 |
| − | AVERAGEMASS 402.35152 | + | AVERAGEMASS 402.35152 |
| − | SMILES COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(c(O)c2)OC)=C(C1=O)OC)OC(C)=O | + | SMILES COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(c(O)c2)OC)=C(C1=O)OC)OC(C)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-1.9631 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 -1.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3852 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3852 1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 -1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 0.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 0.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3810 1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 1.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 2.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 -1.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9941 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 1.3243 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
15 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
8 26 1 0 0 0 0
26 27 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 28 29
M SBL 3 1 30
M SMT 3 OCH3
M SVB 3 30 -2.3203 0.4583
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 28
M SMT 2 OCH3
M SVB 2 28 0.461 -1.009
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 26
M SMT 1 OCH3
M SVB 1 26 1.6686 1.7188
S SKP 8
ID FL5FFCNS0029
KNApSAcK_ID C00004941
NAME Gossypetin 3,7,3'-trimethyl ether 8-acetate
CAS_RN 83159-16-4
FORMULA C20H18O9
EXACTMASS 402.095082174
AVERAGEMASS 402.35152
SMILES COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(c(O)c2)OC)=C(C1=O)OC)OC(C)=O
M END
