Mol:PBX00056
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
| − | + | ||
| − | 20 21 0 0 0 0 0 0 0 0999 V2000 | + | 20 21 0 0 0 0 0 0 0 0999 V2000 |
| − | 3.4465 -6.6846 0.0000 C 0 0 0 0 0 | + | 3.4465 -6.6846 0.0000 C 0 0 0 0 0 |
| − | 3.4465 -8.0151 0.0000 C 0 0 0 0 0 | + | 3.4465 -8.0151 0.0000 C 0 0 0 0 0 |
| − | 2.3083 -6.0434 0.0000 C 0 0 0 0 0 | + | 2.3083 -6.0434 0.0000 C 0 0 0 0 0 |
| − | 2.3083 -8.7043 0.0000 C 0 0 0 0 0 | + | 2.3083 -8.7043 0.0000 C 0 0 0 0 0 |
| − | 1.1542 -6.7166 0.0000 C 0 0 0 0 0 | + | 1.1542 -6.7166 0.0000 C 0 0 0 0 0 |
| − | 1.1542 -8.0471 0.0000 C 0 0 0 0 0 | + | 1.1542 -8.0471 0.0000 C 0 0 0 0 0 |
| − | 2.2923 -4.6968 0.0000 C 0 0 0 0 0 | + | 2.2923 -4.6968 0.0000 C 0 0 0 0 0 |
| − | 3.4465 -4.0236 0.0000 C 0 0 0 0 0 | + | 3.4465 -4.0236 0.0000 C 0 0 0 0 0 |
| − | 3.4465 -2.6931 0.0000 C 0 0 0 0 0 | + | 3.4465 -2.6931 0.0000 C 0 0 0 0 0 |
| − | 4.6006 -2.0198 0.0000 C 0 0 0 0 0 | + | 4.6006 -2.0198 0.0000 C 0 0 0 0 0 |
| − | 4.6006 -0.6893 0.0000 C 0 0 0 0 0 | + | 4.6006 -0.6893 0.0000 C 0 0 0 0 0 |
| − | 5.7388 -2.6610 0.0000 C 0 0 0 0 0 | + | 5.7388 -2.6610 0.0000 C 0 0 0 0 0 |
| − | 5.7388 0.0000 0.0000 C 0 0 0 0 0 | + | 5.7388 0.0000 0.0000 C 0 0 0 0 0 |
| − | 6.8929 -1.9877 0.0000 C 0 0 0 0 0 | + | 6.8929 -1.9877 0.0000 C 0 0 0 0 0 |
| − | 6.8929 -0.6572 0.0000 C 0 0 0 0 0 | + | 6.8929 -0.6572 0.0000 C 0 0 0 0 0 |
| − | 2.2923 -10.0188 0.0000 O 0 0 0 0 0 | + | 2.2923 -10.0188 0.0000 O 0 0 0 0 0 |
| − | 4.6167 -6.0273 0.0000 O 0 0 0 0 0 | + | 4.6167 -6.0273 0.0000 O 0 0 0 0 0 |
| − | 0.0000 -6.0273 0.0000 O 0 0 0 0 0 | + | 0.0000 -6.0273 0.0000 O 0 0 0 0 0 |
| − | 1.1381 -4.0396 0.0000 O 0 0 0 0 0 | + | 1.1381 -4.0396 0.0000 O 0 0 0 0 0 |
| − | 8.0631 -0.0321 0.0000 O 0 0 0 0 0 | + | 8.0631 -0.0321 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 |
| − | 1 17 1 0 0 0 | + | 1 17 1 0 0 0 |
| − | 2 4 2 0 0 0 | + | 2 4 2 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 |
| − | 4 16 1 0 0 0 | + | 4 16 1 0 0 0 |
| − | 5 6 2 0 0 0 | + | 5 6 2 0 0 0 |
| − | 5 18 1 0 0 0 | + | 5 18 1 0 0 0 |
| − | 7 8 1 0 0 0 | + | 7 8 1 0 0 0 |
| − | 7 19 2 0 0 0 | + | 7 19 2 0 0 0 |
| − | 8 9 1 0 0 0 | + | 8 9 1 0 0 0 |
| − | 9 10 1 0 0 0 | + | 9 10 1 0 0 0 |
| − | 10 11 1 0 0 0 | + | 10 11 1 0 0 0 |
| − | 10 12 2 0 0 0 | + | 10 12 2 0 0 0 |
| − | 11 13 2 0 0 0 | + | 11 13 2 0 0 0 |
| − | 12 14 1 0 0 0 | + | 12 14 1 0 0 0 |
| − | 13 15 1 0 0 0 | + | 13 15 1 0 0 0 |
| − | 14 15 2 0 0 0 | + | 14 15 2 0 0 0 |
| − | 15 20 1 0 0 0 | + | 15 20 1 0 0 0 |
| − | S SKP | + | S SKP 6 |
| − | NAME Phloretin | + | NAME Phloretin |
| + | ID PBX00056 | ||
| + | FORMULA C15H14O5 | ||
| + | EXACTMASS 274.084123558 | ||
| + | AVERAGEMASS 274.26866 | ||
| + | SMILES Oc(c2)ccc(c2)CCC(=O)c(c(O)1)c(O)cc(O)c1 | ||
M END | M END | ||
Latest revision as of 20:49, 21 February 2011
OpenBabel10130914012D
20 21 0 0 0 0 0 0 0 0999 V2000
3.4465 -6.6846 0.0000 C 0 0 0 0 0
3.4465 -8.0151 0.0000 C 0 0 0 0 0
2.3083 -6.0434 0.0000 C 0 0 0 0 0
2.3083 -8.7043 0.0000 C 0 0 0 0 0
1.1542 -6.7166 0.0000 C 0 0 0 0 0
1.1542 -8.0471 0.0000 C 0 0 0 0 0
2.2923 -4.6968 0.0000 C 0 0 0 0 0
3.4465 -4.0236 0.0000 C 0 0 0 0 0
3.4465 -2.6931 0.0000 C 0 0 0 0 0
4.6006 -2.0198 0.0000 C 0 0 0 0 0
4.6006 -0.6893 0.0000 C 0 0 0 0 0
5.7388 -2.6610 0.0000 C 0 0 0 0 0
5.7388 0.0000 0.0000 C 0 0 0 0 0
6.8929 -1.9877 0.0000 C 0 0 0 0 0
6.8929 -0.6572 0.0000 C 0 0 0 0 0
2.2923 -10.0188 0.0000 O 0 0 0 0 0
4.6167 -6.0273 0.0000 O 0 0 0 0 0
0.0000 -6.0273 0.0000 O 0 0 0 0 0
1.1381 -4.0396 0.0000 O 0 0 0 0 0
8.0631 -0.0321 0.0000 O 0 0 0 0 0
1 2 1 0 0 0
1 3 2 0 0 0
1 17 1 0 0 0
2 4 2 0 0 0
3 5 1 0 0 0
3 7 1 0 0 0
4 6 1 0 0 0
4 16 1 0 0 0
5 6 2 0 0 0
5 18 1 0 0 0
7 8 1 0 0 0
7 19 2 0 0 0
8 9 1 0 0 0
9 10 1 0 0 0
10 11 1 0 0 0
10 12 2 0 0 0
11 13 2 0 0 0
12 14 1 0 0 0
13 15 1 0 0 0
14 15 2 0 0 0
15 20 1 0 0 0
S SKP 6
NAME Phloretin
ID PBX00056
FORMULA C15H14O5
EXACTMASS 274.084123558
AVERAGEMASS 274.26866
SMILES Oc(c2)ccc(c2)CCC(=O)c(c(O)1)c(O)cc(O)c1
M END
