Mol:FL7AACGL0024
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.3236 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3236 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3236 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3236 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7673 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7673 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2110 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2110 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2110 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2110 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7673 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7673 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6547 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6547 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0984 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0984 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0984 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0984 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6547 1.0340 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.6547 1.0340 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5423 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5423 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0247 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0247 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5917 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5917 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5917 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5917 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0247 2.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0247 2.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5423 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5423 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8797 1.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8797 1.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1585 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1585 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7673 -0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7673 -0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6823 -0.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6823 -0.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8206 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8206 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5523 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5523 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0681 -0.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0681 -0.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5871 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5871 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8554 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8554 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3395 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3395 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3224 -0.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3224 -0.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4812 -0.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4812 -0.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2625 -0.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2625 -0.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1367 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1367 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3349 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3349 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9099 -2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9099 -2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9099 -2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9099 -2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3822 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3822 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0247 2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0247 2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8797 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8797 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3822 -1.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3822 -1.0998 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
| − | 15 35 1 0 0 0 0 | + | 15 35 1 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 34 37 2 0 0 0 0 | + | 34 37 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0024 | + | ID FL7AACGL0024 |
| − | KNApSAcK_ID C00006794 | + | KNApSAcK_ID C00006794 |
| − | NAME Ophrysanin | + | NAME Ophrysanin |
| − | CAS_RN 104937-44-2 | + | CAS_RN 104937-44-2 |
| − | FORMULA C23H21O14 | + | FORMULA C23H21O14 |
| − | EXACTMASS 521.09313038 | + | EXACTMASS 521.09313038 |
| − | AVERAGEMASS 521.40444 | + | AVERAGEMASS 521.40444 |
| − | SMILES OC(C(Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)1)C(C(C(O1)COC(=O)C(O)=O)O)O | + | SMILES OC(C(Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)1)C(C(C(O1)COC(=O)C(O)=O)O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-3.3236 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3236 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 1.0340 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.5423 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5917 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5917 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 2.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 1.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -0.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8206 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 -0.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 -0.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -0.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2625 -0.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 -2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 -2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3822 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3822 -1.0998 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
15 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
S SKP 8
ID FL7AACGL0024
KNApSAcK_ID C00006794
NAME Ophrysanin
CAS_RN 104937-44-2
FORMULA C23H21O14
EXACTMASS 521.09313038
AVERAGEMASS 521.40444
SMILES OC(C(Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)1)C(C(C(O1)COC(=O)C(O)=O)O)O
M END
