Mol:FLIBALNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 25 0 0 0 0 0 0 0 0999 V2000 | + | 23 25 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.7681 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7681 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7681 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7681 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2676 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2676 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7672 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7672 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7672 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7672 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2676 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2676 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2667 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2667 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2337 -0.0520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.2337 -0.0520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.2337 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2337 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2667 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2667 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8401 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8401 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7339 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7339 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7339 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7339 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1980 -1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1980 -1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6621 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6621 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6621 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6621 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1980 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1980 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1253 -1.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1253 -1.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2676 -0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2676 -0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1321 -1.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1321 -1.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9981 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9981 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1253 1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1253 1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6253 2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6253 2.0106 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 8 12 1 0 0 0 0 | + | 8 12 1 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 12 2 0 0 0 0 | + | 17 12 2 0 0 0 0 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 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 |
| − | 1 22 1 0 0 0 0 | + | 1 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 22 23 | + | M SAL 2 2 22 23 |
| − | M SBL 2 1 24 | + | M SBL 2 1 24 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 24 -2.1253 1.1446 | + | M SVB 2 24 -2.1253 1.1446 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 22 | + | M SBL 1 1 22 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 22 0.4788 -0.9456 | + | M SVB 1 22 0.4788 -0.9456 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBALNS0001 | + | ID FLIBALNS0001 |
| − | KNApSAcK_ID C00002513 | + | KNApSAcK_ID C00002513 |
| − | NAME Cajanol | + | NAME Cajanol |
| − | CAS_RN 61020-70-0 | + | CAS_RN 61020-70-0 |
| − | FORMULA C17H16O6 | + | FORMULA C17H16O6 |
| − | EXACTMASS 316.094688244 | + | EXACTMASS 316.094688244 |
| − | AVERAGEMASS 316.30534 | + | AVERAGEMASS 316.30534 |
| − | SMILES COc(c3)cc(O2)c(c(O)3)C(=O)C(C2)c(c1)c(OC)cc(O)c1 | + | SMILES COc(c3)cc(O2)c(c(O)3)C(=O)C(C2)c(c1)c(OC)cc(O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-1.7681 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 -0.0520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2337 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 -1.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 -1.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 2.0106 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 1 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
8 12 1 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 17 1 0 0 0 0
17 12 2 0 0 0 0
15 18 1 0 0 0 0
3 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 1 0 0 0 0
1 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 -2.1253 1.1446
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 0.4788 -0.9456
S SKP 8
ID FLIBALNS0001
KNApSAcK_ID C00002513
NAME Cajanol
CAS_RN 61020-70-0
FORMULA C17H16O6
EXACTMASS 316.094688244
AVERAGEMASS 316.30534
SMILES COc(c3)cc(O2)c(c(O)3)C(=O)C(C2)c(c1)c(OC)cc(O)c1
M END
