Mol:FL3FA9GS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 33 0 0 0 0 0 0 0 0999 V2000 | + | 30 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.1267 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1267 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1267 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1267 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4296 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4296 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9859 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9859 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9859 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9859 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4296 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4296 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5422 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5422 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0985 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0985 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0985 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0985 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5422 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5422 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5422 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5422 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6546 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6546 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2216 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2216 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7885 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7885 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7885 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7885 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2216 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2216 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6546 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6546 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4296 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4296 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6828 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6828 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3281 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3281 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8075 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8075 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1677 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1677 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4315 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4315 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9521 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9521 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5919 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5919 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7885 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7885 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3652 -0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3652 -0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6462 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6462 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6233 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6233 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4202 0.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4202 0.8033 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 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 32 -7.3934 2.7360 | + | M SBV 1 32 -7.3934 2.7360 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FA9GS0002 | + | ID FL3FA9GS0002 |
| − | KNApSAcK_ID C00004110 | + | KNApSAcK_ID C00004110 |
| − | NAME Aequinetin | + | NAME Aequinetin |
| − | CAS_RN 31025-53-3 | + | CAS_RN 31025-53-3 |
| − | FORMULA C21H20O9 | + | FORMULA C21H20O9 |
| − | EXACTMASS 416.11073223799997 | + | EXACTMASS 416.11073223799997 |
| − | AVERAGEMASS 416.37809999999996 | + | AVERAGEMASS 416.37809999999996 |
| − | SMILES C(=C3)(c(c4)cccc4)Oc(c2C(=O)3)cc(cc(O)2)OC(O1)C(O)C(O)C(O)C1CO | + | SMILES C(=C3)(c(c4)cccc4)Oc(c2C(=O)3)cc(cc(O)2)OC(O1)C(O)C(O)C(O)C1CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-0.1267 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6828 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7885 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 0.8033 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
1 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 19 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 ^CH2OH
M SBV 1 32 -7.3934 2.7360
S SKP 8
ID FL3FA9GS0002
KNApSAcK_ID C00004110
NAME Aequinetin
CAS_RN 31025-53-3
FORMULA C21H20O9
EXACTMASS 416.11073223799997
AVERAGEMASS 416.37809999999996
SMILES C(=C3)(c(c4)cccc4)Oc(c2C(=O)3)cc(cc(O)2)OC(O1)C(O)C(O)C(O)C1CO
M END
