Mol:PR100203
From Metabolomics.JP
(Difference between revisions)
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| − | ACD/Labs08060911592D | + | ACD/Labs08060911592D |
| − | + | ||
| − | 18 19 0 0 0 0 0 0 0 0 2 V2000 | + | 18 19 0 0 0 0 0 0 0 0 2 V2000 |
| − | 19.7224 -3.9827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | + | 19.7224 -3.9827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 20.3052 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.3052 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.9571 -3.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.9571 -3.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.3421 -3.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.3421 -3.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.1839 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.1839 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.4306 -5.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.4306 -5.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.2433 -4.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.2433 -4.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.0757 -3.4788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.0757 -3.4788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.7261 -4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7261 -4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.2433 -4.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.2433 -4.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.5192 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5192 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.4192 -4.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4192 -4.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.5192 -5.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5192 -5.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.5565 -5.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.5565 -5.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.8088 -4.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.8088 -4.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.1537 -4.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1537 -4.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.8088 -4.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.8088 -4.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.0950 -5.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.0950 -5.3752 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 |
| − | 1 3 1 0 0 0 0 | + | 1 3 1 0 0 0 0 |
| − | 1 4 2 0 0 0 0 | + | 1 4 2 0 0 0 0 |
| − | 2 5 2 0 0 0 0 | + | 2 5 2 0 0 0 0 |
| − | 2 6 1 0 0 0 0 | + | 2 6 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 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 |
| − | 7 10 2 0 0 0 0 | + | 7 10 2 0 0 0 0 |
| − | 7 11 1 0 0 0 0 | + | 7 11 1 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 10 13 1 0 0 0 0 | + | 10 13 1 0 0 0 0 |
| − | 10 14 1 0 0 0 0 | + | 10 14 1 0 0 0 0 |
| − | 11 15 2 0 0 0 0 | + | 11 15 2 0 0 0 0 |
| − | 12 16 1 0 0 0 0 | + | 12 16 1 0 0 0 0 |
| − | 13 17 2 0 0 0 0 | + | 13 17 2 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 5 8 1 0 0 0 0 | + | 5 8 1 0 0 0 0 |
| − | 15 17 1 0 0 0 0 | + | 15 17 1 0 0 0 0 |
| − | M CHG 1 1 1 | + | M CHG 1 1 1 |
| − | S SKP | + | S SKP 7 |
| − | CAS_RN 70-16-6 | + | CAS_RN 70-16-6 |
| − | NAME Thiamine | + | NAME Thiamine |
| + | ID PR100203 | ||
| + | FORMULA C12H17N4OS | ||
| + | EXACTMASS 265.112306876 | ||
| + | AVERAGEMASS 265.35574 | ||
| + | SMILES OCCc(s2)c(C)[n+1](c2)Cc(c1)c(N)nc(C)n1 | ||
M END | M END | ||
Latest revision as of 16:44, 14 January 2011
ACD/Labs08060911592D 18 19 0 0 0 0 0 0 0 0 2 V2000 19.7224 -3.9827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 20.3052 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9571 -3.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3421 -3.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1839 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4306 -5.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2433 -4.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0757 -3.4788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.7261 -4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2433 -4.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5192 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4192 -4.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5192 -5.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5565 -5.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8088 -4.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1537 -4.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8088 -4.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0950 -5.3752 0.0000 C 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 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 5 8 1 0 0 0 0 15 17 1 0 0 0 0 M CHG 1 1 1 S SKP 7 CAS_RN 70-16-6 NAME Thiamine ID PR100203 FORMULA C12H17N4OS EXACTMASS 265.112306876 AVERAGEMASS 265.35574 SMILES OCCc(s2)c(C)[n+1](c2)Cc(c1)c(N)nc(C)n1 M END
