Mol:PBX00055
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
| − | + | ||
| − | 17 18 0 0 0 0 0 0 0 0999 V2000 | + | 17 18 0 0 0 0 0 0 0 0999 V2000 |
| − | 3.4770 -7.9795 0.0000 C 0 0 0 0 0 | + | 3.4770 -7.9795 0.0000 C 0 0 0 0 0 |
| − | 3.4770 -9.3094 0.0000 C 0 0 0 0 0 | + | 3.4770 -9.3094 0.0000 C 0 0 0 0 0 |
| − | 2.3233 -7.3225 0.0000 C 0 0 0 0 0 | + | 2.3233 -7.3225 0.0000 C 0 0 0 0 0 |
| − | 2.3233 -9.9823 0.0000 C 0 0 0 0 0 | + | 2.3233 -9.9823 0.0000 C 0 0 0 0 0 |
| − | 1.1857 -8.0115 0.0000 C 0 0 0 0 0 | + | 1.1857 -8.0115 0.0000 C 0 0 0 0 0 |
| − | 1.1857 -9.3414 0.0000 C 0 0 0 0 0 | + | 1.1857 -9.3414 0.0000 C 0 0 0 0 0 |
| − | 2.3233 -6.0246 0.0000 C 0 0 0 0 0 | + | 2.3233 -6.0246 0.0000 C 0 0 0 0 0 |
| − | 3.4770 -5.3517 0.0000 C 0 0 0 0 0 | + | 3.4770 -5.3517 0.0000 C 0 0 0 0 0 |
| − | 3.4770 -4.0218 0.0000 C 0 0 0 0 0 | + | 3.4770 -4.0218 0.0000 C 0 0 0 0 0 |
| − | 2.3233 -3.3488 0.0000 C 0 0 0 0 0 | + | 2.3233 -3.3488 0.0000 C 0 0 0 0 0 |
| − | 2.3233 -2.0189 0.0000 C 0 0 0 0 0 | + | 2.3233 -2.0189 0.0000 C 0 0 0 0 0 |
| − | 3.4770 -1.3459 0.0000 C 0 0 0 0 0 | + | 3.4770 -1.3459 0.0000 C 0 0 0 0 0 |
| − | 4.6306 -2.0029 0.0000 C 0 0 0 0 0 | + | 4.6306 -2.0029 0.0000 C 0 0 0 0 0 |
| − | 4.6306 -3.3328 0.0000 C 0 0 0 0 0 | + | 4.6306 -3.3328 0.0000 C 0 0 0 0 0 |
| − | 0.0000 -9.9823 0.0000 O 0 0 0 0 0 | + | 0.0000 -9.9823 0.0000 O 0 0 0 0 0 |
| − | 4.6146 -9.9823 0.0000 O 0 0 0 0 0 | + | 4.6146 -9.9823 0.0000 O 0 0 0 0 0 |
| − | 3.4770 0.0000 0.0000 O 0 0 0 0 0 | + | 3.4770 0.0000 0.0000 O 0 0 0 0 0 |
| − | 1 2 1 0 0 0 | + | 1 2 1 0 0 0 |
| − | 1 3 2 0 0 0 | + | 1 3 2 0 0 0 |
| − | 2 4 2 0 0 0 | + | 2 4 2 0 0 0 |
| − | 2 16 1 0 0 0 | + | 2 16 1 0 0 0 |
| − | 3 5 1 0 0 0 | + | 3 5 1 0 0 0 |
| − | 3 7 1 0 0 0 | + | 3 7 1 0 0 0 |
| − | 4 6 1 0 0 0 | + | 4 6 1 0 0 0 |
| − | 5 6 2 0 0 0 | + | 5 6 2 0 0 0 |
| − | 6 15 1 0 0 0 | + | 6 15 1 0 0 0 |
| − | 7 8 2 0 0 0 | + | 7 8 2 0 0 0 |
| − | 8 9 1 0 0 0 | + | 8 9 1 0 0 0 |
| − | 9 10 2 0 0 0 | + | 9 10 2 0 0 0 |
| − | 9 14 1 0 0 0 | + | 9 14 1 0 0 0 |
| − | 10 11 1 0 0 0 | + | 10 11 1 0 0 0 |
| − | 11 12 2 0 0 0 | + | 11 12 2 0 0 0 |
| − | 12 13 1 0 0 0 | + | 12 13 1 0 0 0 |
| − | 12 17 1 0 0 0 | + | 12 17 1 0 0 0 |
| − | 13 14 2 0 0 0 | + | 13 14 2 0 0 0 |
| − | S SKP | + | S SKP 6 |
| − | NAME Resveratrol | + | NAME Resveratrol |
| + | ID PBX00055 | ||
| + | FORMULA C14H12O3 | ||
| + | EXACTMASS 228.07864425 | ||
| + | AVERAGEMASS 228.24328 | ||
| + | SMILES Oc(c2)ccc(c2)C=Cc(c1)cc(O)cc(O)1 | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D
17 18 0 0 0 0 0 0 0 0999 V2000
3.4770 -7.9795 0.0000 C 0 0 0 0 0
3.4770 -9.3094 0.0000 C 0 0 0 0 0
2.3233 -7.3225 0.0000 C 0 0 0 0 0
2.3233 -9.9823 0.0000 C 0 0 0 0 0
1.1857 -8.0115 0.0000 C 0 0 0 0 0
1.1857 -9.3414 0.0000 C 0 0 0 0 0
2.3233 -6.0246 0.0000 C 0 0 0 0 0
3.4770 -5.3517 0.0000 C 0 0 0 0 0
3.4770 -4.0218 0.0000 C 0 0 0 0 0
2.3233 -3.3488 0.0000 C 0 0 0 0 0
2.3233 -2.0189 0.0000 C 0 0 0 0 0
3.4770 -1.3459 0.0000 C 0 0 0 0 0
4.6306 -2.0029 0.0000 C 0 0 0 0 0
4.6306 -3.3328 0.0000 C 0 0 0 0 0
0.0000 -9.9823 0.0000 O 0 0 0 0 0
4.6146 -9.9823 0.0000 O 0 0 0 0 0
3.4770 0.0000 0.0000 O 0 0 0 0 0
1 2 1 0 0 0
1 3 2 0 0 0
2 4 2 0 0 0
2 16 1 0 0 0
3 5 1 0 0 0
3 7 1 0 0 0
4 6 1 0 0 0
5 6 2 0 0 0
6 15 1 0 0 0
7 8 2 0 0 0
8 9 1 0 0 0
9 10 2 0 0 0
9 14 1 0 0 0
10 11 1 0 0 0
11 12 2 0 0 0
12 13 1 0 0 0
12 17 1 0 0 0
13 14 2 0 0 0
S SKP 6
NAME Resveratrol
ID PBX00055
FORMULA C14H12O3
EXACTMASS 228.07864425
AVERAGEMASS 228.24328
SMILES Oc(c2)ccc(c2)C=Cc(c1)cc(O)cc(O)1
M END
