Mol:Bergenin
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 25 27 0 0 1 0 0 0 0 0 1 V2000 | + | |
+ | ACD/Labs12070716282D | ||
+ | |||
+ | 25 27 0 0 1 0 0 0 0 0 1 V2000 | ||
28.4249 -8.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | 28.4249 -8.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
28.4249 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | 28.4249 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
Line 23: | Line 26: | ||
33.0322 -8.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | 33.0322 -8.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
33.0322 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | 33.0322 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
− | 29.6048 -3.4291 0.0000 | + | 29.6048 -3.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
30.7285 -6.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | 30.7285 -6.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
3 1 2 0 0 0 0 | 3 1 2 0 0 0 0 | ||
Line 55: | Line 58: | ||
ID Bergenin | ID Bergenin | ||
FORMULA C14H16O9 | FORMULA C14H16O9 | ||
− | EXACTMASS | + | EXACTMASS 328.07943210999997 |
− | AVERAGEMASS | + | AVERAGEMASS 328.27144 |
− | SMILES | + | SMILES OCC(C(O)1)OC([H])(c32)C([H])(OC(=O)c(cc(O)c(OC)c(O)3)2)C(O)1 |
M END | M END |
Latest revision as of 18:20, 7 December 2009
ACD/Labs12070716282D 25 27 0 0 1 0 0 0 0 0 1 V2000 28.4249 -8.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4249 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2729 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2729 -10.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1211 -8.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1211 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7285 -8.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7285 -9.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5765 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5765 -10.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8805 -6.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8805 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7285 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5767 -6.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2728 -6.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9693 -7.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9693 -10.0791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5765 -11.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4631 -7.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5625 -8.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7284 -4.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0322 -8.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0322 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6048 -3.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7285 -6.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 6 5 2 0 0 0 0 8 7 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 7 12 1 0 0 0 0 14 13 1 0 0 0 0 9 7 1 0 0 0 0 9 14 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 10 8 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 10 18 2 0 0 0 0 16 19 1 0 0 0 0 9 20 1 1 0 0 0 13 21 1 6 0 0 0 12 22 1 6 0 0 0 11 23 1 1 0 0 0 21 24 1 0 0 0 0 7 25 1 6 0 0 0 S SKP 5 ID Bergenin FORMULA C14H16O9 EXACTMASS 328.07943210999997 AVERAGEMASS 328.27144 SMILES OCC(C(O)1)OC([H])(c32)C([H])(OC(=O)c(cc(O)c(OC)c(O)3)2)C(O)1 M END