Mol:FL1DA9NR0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 35 0 0 0 0 0 0 0 0999 V2000 | + | 31 35 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.6703 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6703 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6703 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6703 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2266 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2266 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7829 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7829 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7829 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7829 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2266 0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2266 0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5370 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5370 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0933 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0933 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0191 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0191 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5800 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5800 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0191 -1.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0191 -1.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5800 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5800 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1326 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1326 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6853 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6853 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6853 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6853 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1326 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1326 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1326 -1.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1326 -1.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0416 0.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0416 0.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2379 0.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2379 0.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1326 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1326 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6853 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6853 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2379 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2379 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5801 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5801 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1905 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1905 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5266 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5266 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0397 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0397 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5385 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5385 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7836 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7836 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5801 1.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5801 1.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7829 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7829 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6121 0.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6121 0.5003 0.0000 H 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 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 2 0 0 0 0 | + | 10 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 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 12 18 1 0 0 0 0 | + | 12 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 13 20 1 0 0 0 0 | + | 13 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 19 1 0 0 0 0 | + | 22 19 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 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 22 1 0 0 0 0 | + | 25 22 1 0 0 0 0 |
| − | 23 26 1 0 0 0 0 | + | 23 26 1 0 0 0 0 |
| − | 26 18 1 0 0 0 0 | + | 26 18 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 23 29 1 1 0 0 0 | + | 23 29 1 1 0 0 0 |
| − | 22 30 1 1 0 0 0 | + | 22 30 1 1 0 0 0 |
| − | 20 31 1 6 0 0 0 | + | 20 31 1 6 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DA9NR0001 | + | ID FL1DA9NR0001 |
| − | KNApSAcK_ID C00007133 | + | KNApSAcK_ID C00007133 |
| − | NAME Rubranine | + | NAME Rubranine |
| − | CAS_RN 31759-29-2 | + | CAS_RN 31759-29-2 |
| − | FORMULA C25H26O4 | + | FORMULA C25H26O4 |
| − | EXACTMASS 390.18310931999997 | + | EXACTMASS 390.18310931999997 |
| − | AVERAGEMASS 390.47153999999995 | + | AVERAGEMASS 390.47153999999995 |
| − | SMILES C(C)(C)(O2)C(C5)([H])C(c13)(CC(C)(C5)Oc(cc(O)c(C(=O)C=Cc(c4)cccc4)c23)1)[H] | + | SMILES C(C)(C)(O2)C(C5)([H])C(c13)(CC(C)(C5)Oc(cc(O)c(C(=O)C=Cc(c4)cccc4)c23)1)[H] |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 35 0 0 0 0 0 0 0 0999 V2000
1.6703 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7829 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7829 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 -1.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 -1.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 0.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2379 0.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2379 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1905 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 1.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 0.5003 0.0000 H 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 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 10 1 0 0 0 0
16 17 1 0 0 0 0
12 18 1 0 0 0 0
14 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 19 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 22 1 0 0 0 0
23 26 1 0 0 0 0
26 18 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
23 29 1 1 0 0 0
22 30 1 1 0 0 0
20 31 1 6 0 0 0
S SKP 8
ID FL1DA9NR0001
KNApSAcK_ID C00007133
NAME Rubranine
CAS_RN 31759-29-2
FORMULA C25H26O4
EXACTMASS 390.18310931999997
AVERAGEMASS 390.47153999999995
SMILES C(C)(C)(O2)C(C5)([H])C(c13)(CC(C)(C5)Oc(cc(O)c(C(=O)C=Cc(c4)cccc4)c23)1)[H]
M END
