Mol:PR100648
From Metabolomics.JP
(Difference between revisions)
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| − | + | ||
| − | ACD/Labs08070914512D | + | ACD/Labs08070914512D |
| − | + | ||
| − | 22 22 0 0 1 0 0 0 0 0 1 V2000 | + | 22 22 0 0 1 0 0 0 0 0 1 V2000 |
| − | 19.5243 -7.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5243 -7.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.8346 -7.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.8346 -7.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.2036 -7.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2036 -7.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.5105 -6.3183 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5105 -6.3183 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.8346 -8.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.8346 -8.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.2001 -8.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2001 -8.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.8829 -7.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.8829 -7.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.5208 -4.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5208 -4.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.5208 -8.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5208 -8.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.1519 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.1519 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.8795 -8.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.8795 -8.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.3409 -4.3790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.3409 -4.3790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.7657 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.7657 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.5105 -9.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5105 -9.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.4657 -8.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4657 -8.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.4368 -3.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.4368 -3.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.0174 -4.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.0174 -4.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.1782 -4.1530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.1782 -4.1530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.0734 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.0734 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.8196 -3.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.8196 -3.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.5196 -4.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.5196 -4.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.9472 -4.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.9472 -4.6358 0.0000 O 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 |
| − | 1 3 1 0 0 0 0 | + | 1 3 1 0 0 0 0 |
| − | 1 4 1 1 0 0 0 | + | 1 4 1 1 0 0 0 |
| − | 2 5 1 0 0 0 0 | + | 2 5 1 0 0 0 0 |
| − | 3 6 1 0 0 0 0 | + | 3 6 1 0 0 0 0 |
| − | 3 7 1 6 0 0 0 | + | 3 7 1 6 0 0 0 |
| − | 4 8 1 0 0 0 0 | + | 4 8 1 0 0 0 0 |
| − | 5 9 1 0 0 0 0 | + | 5 9 1 0 0 0 0 |
| − | 5 10 1 1 0 0 0 | + | 5 10 1 1 0 0 0 |
| − | 6 11 1 1 0 0 0 | + | 6 11 1 1 0 0 0 |
| − | 8 12 2 0 0 0 0 | + | 8 12 2 0 0 0 0 |
| − | 8 13 1 0 0 0 0 | + | 8 13 1 0 0 0 0 |
| − | 9 14 1 6 0 0 0 | + | 9 14 1 6 0 0 0 |
| − | 10 15 1 0 0 0 0 | + | 10 15 1 0 0 0 0 |
| − | 12 16 1 0 0 0 0 | + | 12 16 1 0 0 0 0 |
| − | 13 17 1 0 0 0 0 | + | 13 17 1 0 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 17 19 2 0 0 0 0 | + | 17 19 2 0 0 0 0 |
| − | 18 20 2 0 0 0 0 | + | 18 20 2 0 0 0 0 |
| − | 18 21 2 0 0 0 0 | + | 18 21 2 0 0 0 0 |
| − | 18 22 1 0 0 0 0 | + | 18 22 1 0 0 0 0 |
| − | 6 9 1 0 0 0 0 | + | 6 9 1 0 0 0 0 |
| − | S SKP | + | S SKP 7 |
| − | CAS_RN 534-69-0 | + | CAS_RN 534-69-0 |
| − | NAME sinigrin | + | NAME sinigrin |
| + | ID PR100648 | ||
| + | FORMULA C10H17NO9S2 | ||
| + | EXACTMASS 359.03447252700005 | ||
| + | AVERAGEMASS 359.37532000000004 | ||
| + | SMILES C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 | ||
M END | M END | ||
Latest revision as of 10:28, 23 December 2009
ACD/Labs08070914512D 22 22 0 0 1 0 0 0 0 0 1 V2000 19.5243 -7.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8346 -7.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2036 -7.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5105 -6.3183 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.8346 -8.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2001 -8.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8829 -7.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5208 -4.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5208 -8.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1519 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8795 -8.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3409 -4.3790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7657 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5105 -9.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4657 -8.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4368 -3.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0174 -4.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1782 -4.1530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.0734 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8196 -3.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5196 -4.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9472 -4.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 6 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 6 9 1 0 0 0 0 S SKP 7 CAS_RN 534-69-0 NAME sinigrin ID PR100648 FORMULA C10H17NO9S2 EXACTMASS 359.03447252700005 AVERAGEMASS 359.37532000000004 SMILES C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 M END
