Mol:BMSUM5Ae--13
From Metabolomics.JP
(Difference between revisions)
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| Line 10: | Line 10: | ||
30.1913 -18.4164 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | 30.1913 -18.4164 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | ||
28.8600 -17.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | 28.8600 -17.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| − | 35.3944 -19.7863 0.0000 | + | 35.3944 -19.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 34.4553 -22.6933 0.0000 | + | 34.4553 -22.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 31.4005 -22.6933 0.0000 | + | 31.4005 -22.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 32.9246 -19.4067 0.0000 | + | 32.9246 -19.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | + | ||
| − | + | ||
| − | + | ||
36.7899 -19.7798 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 | 36.7899 -19.7798 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 | ||
| + | 36.7899 -18.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| + | 38.1921 -19.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| + | 36.7899 -21.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
1 2 1 0 0 0 | 1 2 1 0 0 0 | ||
1 8 1 6 0 0 | 1 8 1 6 0 0 | ||
| Line 28: | Line 28: | ||
5 6 1 0 0 0 | 5 6 1 0 0 0 | ||
6 7 1 0 0 0 | 6 7 1 0 0 0 | ||
| − | 8 | + | 8 12 1 0 0 0 |
11 4 1 0 0 0 | 11 4 1 0 0 0 | ||
| − | + | 12 13 1 0 0 0 | |
| − | + | 12 14 1 0 0 0 | |
| − | 15 | + | 12 15 2 0 0 0 |
| − | S SKP | + | S SKP 7 |
| − | NAME | + | NAME [(2R,3R,4S,5S) -3,4-Dihydroxy-5- (methylsulfanylmethyl) oxolan-2-yl] dihydrogen phosphate |
| + | CAS_RN 68134-74-7 | ||
ID BMSUM5Ae--13 | ID BMSUM5Ae--13 | ||
FORMULA C6H13O7PS | FORMULA C6H13O7PS | ||
EXACTMASS 260.01195996999996 | EXACTMASS 260.01195996999996 | ||
AVERAGEMASS 260.202981 | AVERAGEMASS 260.202981 | ||
| + | SMILES CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O | ||
SMILES CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O | SMILES CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O | ||
M END | M END | ||
Latest revision as of 18:24, 17 June 2010
Copyright: ARM project http://www.metabolome.jp/ 15 15 0 0 1 0 0 0 0 0999 V2000 34.0695 -20.2237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6321 -21.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2301 -21.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8056 -20.2237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4742 -19.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1913 -18.4164 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.8600 -17.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3944 -19.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4553 -22.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4005 -22.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9246 -19.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7899 -19.7798 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 36.7899 -18.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1921 -19.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7899 -21.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 8 1 6 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 9 1 6 0 0 3 10 1 6 0 0 4 3 1 0 0 0 4 5 1 1 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 12 1 0 0 0 11 4 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 S SKP 7 NAME [(2R,3R,4S,5S) -3,4-Dihydroxy-5- (methylsulfanylmethyl) oxolan-2-yl] dihydrogen phosphate CAS_RN 68134-74-7 ID BMSUM5Ae--13 FORMULA C6H13O7PS EXACTMASS 260.01195996999996 AVERAGEMASS 260.202981 SMILES CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O SMILES CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O M END
