Mol:FL5FF9NM0006
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 |
| − | -2.0624 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0624 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0624 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0624 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5061 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5061 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9498 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9498 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9498 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9498 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5061 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5061 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3935 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3935 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1628 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1628 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1628 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1628 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3935 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3935 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3935 -1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3935 -1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7189 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7189 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2859 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2859 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8528 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8528 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8528 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8528 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2859 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2859 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7189 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7189 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5061 -1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5061 -1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1521 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1521 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1521 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1521 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4135 1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4135 1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7177 1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7177 1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4197 -0.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4197 -0.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0288 -1.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0288 -1.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8948 -1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8948 -1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2281 0.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2281 0.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7916 1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7916 1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4197 0.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4197 0.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9198 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9198 1.1462 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 |
| − | 17 19 1 0 0 0 0 | + | 17 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 14 23 1 0 0 0 0 | + | 14 23 1 0 0 0 0 |
| − | 8 24 1 0 0 0 0 | + | 8 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 6 26 1 0 0 0 0 | + | 6 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 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 28 29 | + | M SAL 4 2 28 29 |
| − | M SBL 4 1 30 | + | M SBL 4 1 30 |
| − | M SMT 4 OCH3 | + | M SMT 4 OCH3 |
| − | M SVB 4 30 -2.4197 0.2802 | + | M SVB 4 30 -2.4197 0.2802 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 26 27 | + | M SAL 3 2 26 27 |
| − | M SBL 3 1 28 | + | M SBL 3 1 28 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 28 -1.2281 0.5557 | + | M SVB 3 28 -1.2281 0.5557 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 24 25 | + | M SAL 2 2 24 25 |
| − | M SBL 2 1 26 | + | M SBL 2 1 26 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 26 0.3617 -1.1871 | + | M SVB 2 26 0.3617 -1.1871 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 3 20 21 22 | + | M SAL 1 3 20 21 22 |
| − | M SBL 1 1 22 | + | M SBL 1 1 22 |
| − | M SMT 1 COOH | + | M SMT 1 COOH |
| − | M SVB 1 22 0.1521 1.6176 | + | M SVB 1 22 0.1521 1.6176 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FF9NM0006 | + | ID FL5FF9NM0006 |
| − | KNApSAcK_ID C00004936 | + | KNApSAcK_ID C00004936 |
| − | NAME 5,2',5'-Trihydroxy-3,7,8-trimethoxyflavone 2'-acetate | + | NAME 5,2',5'-Trihydroxy-3,7,8-trimethoxyflavone 2'-acetate |
| − | CAS_RN 117259-17-3 | + | CAS_RN 117259-17-3 |
| − | FORMULA C20H18O9 | + | FORMULA C20H18O9 |
| − | EXACTMASS 402.095082174 | + | EXACTMASS 402.095082174 |
| − | AVERAGEMASS 402.35152 | + | AVERAGEMASS 402.35152 |
| − | SMILES COc(c3OC)cc(c(c23)C(C(=C(O2)c(c(CC(O)=O)1)cc(O)cc1)OC)=O)O | + | SMILES COc(c3OC)cc(c(c23)C(C(=C(O2)c(c(CC(O)=O)1)cc(O)cc1)OC)=O)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
-2.0624 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4135 1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 -0.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 -1.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 -1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 0.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 0.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 1.1462 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
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
14 23 1 0 0 0 0
8 24 1 0 0 0 0
24 25 1 0 0 0 0
6 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 4 SUP
M SLB 1 4 4
M SAL 4 2 28 29
M SBL 4 1 30
M SMT 4 OCH3
M SVB 4 30 -2.4197 0.2802
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 26 27
M SBL 3 1 28
M SMT 3 OCH3
M SVB 3 28 -1.2281 0.5557
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 24 25
M SBL 2 1 26
M SMT 2 OCH3
M SVB 2 26 0.3617 -1.1871
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 20 21 22
M SBL 1 1 22
M SMT 1 COOH
M SVB 1 22 0.1521 1.6176
S SKP 8
ID FL5FF9NM0006
KNApSAcK_ID C00004936
NAME 5,2',5'-Trihydroxy-3,7,8-trimethoxyflavone 2'-acetate
CAS_RN 117259-17-3
FORMULA C20H18O9
EXACTMASS 402.095082174
AVERAGEMASS 402.35152
SMILES COc(c3OC)cc(c(c23)C(C(=C(O2)c(c(CC(O)=O)1)cc(O)cc1)OC)=O)O
M END
