Mol:FL5FECGS0018
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 47 51 0 0 0 0 0 0 0 0999 V2000 | + | 47 51 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.6610 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6610 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6610 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6610 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1047 -2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1047 -2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4516 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4516 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4516 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4516 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1047 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1047 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0079 -2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0079 -2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5642 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5642 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5642 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5642 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0079 -0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0079 -0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0079 -2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0079 -2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1203 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1203 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6873 -1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6873 -1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2542 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2542 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2542 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2542 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6873 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6873 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1203 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1203 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1047 -2.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1047 -2.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8882 0.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8882 0.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2171 -2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2171 -2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3865 1.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3865 1.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9837 0.9256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.9837 0.9256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.8153 1.5278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 3.8153 1.5278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 4.0147 2.2296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 4.0147 2.2296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 3.3865 2.5924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.3865 2.5924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.5857 1.8948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 3.5857 1.8948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 3.1032 3.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1032 3.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4067 2.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4067 2.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3467 1.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3467 1.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8211 -1.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8211 -1.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5388 -2.0773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5388 -2.0773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.1119 -2.6408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.1119 -2.6408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4971 -2.4018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4971 -2.4018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9038 -2.3954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9038 -2.3954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3349 -1.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3349 -1.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9629 -2.1897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.9629 -2.1897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.2773 -2.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2773 -2.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7774 -2.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7774 -2.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1448 -2.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1448 -2.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8699 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8699 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1452 1.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1452 1.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0182 -0.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0182 -0.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5181 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5181 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7249 -2.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7249 -2.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5364 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5364 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0884 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0884 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2317 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2317 -0.7894 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 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 20 1 0 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 26 21 1 1 0 0 0 | + | 26 21 1 1 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 30 1 0 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 34 20 1 0 0 0 0 | + | 34 20 1 0 0 0 0 |
| − | 26 40 1 0 0 0 0 | + | 26 40 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 1 42 1 0 0 0 0 | + | 1 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 8 44 1 0 0 0 0 | + | 8 44 1 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 36 46 1 0 0 0 0 | + | 36 46 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 46 47 | + | M SAL 4 2 46 47 |
| − | M SBL 4 1 50 | + | M SBL 4 1 50 |
| − | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
| − | M SVB 4 50 -3.4029 -1.7801 | + | M SVB 4 50 -3.4029 -1.7801 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 40 41 | + | M SAL 3 2 40 41 |
| − | M SBL 3 1 44 | + | M SBL 3 1 44 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 44 3.0263 2.3888 | + | M SVB 3 44 3.0263 2.3888 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 44 45 | + | M SAL 2 2 44 45 |
| − | M SBL 2 1 48 | + | M SBL 2 1 48 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 48 1.5566 -2.1345 | + | M SVB 2 48 1.5566 -2.1345 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 42 43 | + | M SAL 1 2 42 43 |
| − | M SBL 1 1 46 | + | M SBL 1 1 46 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 46 -1.0182 -0.4769 | + | M SVB 1 46 -1.0182 -0.4769 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0018 | + | ID FL5FECGS0018 |
| − | KNApSAcK_ID C00005660 | + | KNApSAcK_ID C00005660 |
| − | NAME Tomentin 6,4'-diglucoside | + | NAME Tomentin 6,4'-diglucoside |
| − | CAS_RN 64190-91-6 | + | CAS_RN 64190-91-6 |
| − | FORMULA C29H34O18 | + | FORMULA C29H34O18 |
| − | EXACTMASS 670.174514284 | + | EXACTMASS 670.174514284 |
| − | AVERAGEMASS 670.5694599999999 | + | AVERAGEMASS 670.5694599999999 |
| − | SMILES O([C@@H](O5)C(C(O)[C@H](O)[C@H](CO)5)O)c(c4O)ccc(c4)C(=C(OC)3)Oc(c2C(=O)3)cc(c(c(O)2)O[C@@H]([C@@H](O)1)OC([C@@H]([C@@H]1O)O)CO)OC | + | SMILES O([C@@H](O5)C(C(O)[C@H](O)[C@H](CO)5)O)c(c4O)ccc(c4)C(=C(OC)3)Oc(c2C(=O)3)cc(c(c(O)2)O[C@@H]([C@@H](O)1)OC([C@@H]([C@@H]1O)O)CO)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
-0.6610 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 -2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 -2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 -1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 -0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 -2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6873 -1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6873 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 -2.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8882 0.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 -2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 1.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9837 0.9256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8153 1.5278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.0147 2.2296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.3865 2.5924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5857 1.8948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1032 3.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4067 2.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3467 1.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 -1.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 -2.0773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1119 -2.6408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4971 -2.4018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9038 -2.3954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3349 -1.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9629 -2.1897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2773 -2.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 -2.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 -2.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 1.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0182 -0.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 -2.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2317 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
19 15 1 0 0 0 0
2 20 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
23 29 1 0 0 0 0
19 22 1 0 0 0 0
14 30 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 20 1 0 0 0 0
26 40 1 0 0 0 0
40 41 1 0 0 0 0
1 42 1 0 0 0 0
42 43 1 0 0 0 0
8 44 1 0 0 0 0
44 45 1 0 0 0 0
36 46 1 0 0 0 0
46 47 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 46 47
M SBL 4 1 50
M SMT 4 CH2OH
M SVB 4 50 -3.4029 -1.7801
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 40 41
M SBL 3 1 44
M SMT 3 CH2OH
M SVB 3 44 3.0263 2.3888
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 44 45
M SBL 2 1 48
M SMT 2 OCH3
M SVB 2 48 1.5566 -2.1345
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 OCH3
M SVB 1 46 -1.0182 -0.4769
S SKP 8
ID FL5FECGS0018
KNApSAcK_ID C00005660
NAME Tomentin 6,4'-diglucoside
CAS_RN 64190-91-6
FORMULA C29H34O18
EXACTMASS 670.174514284
AVERAGEMASS 670.5694599999999
SMILES O([C@@H](O5)C(C(O)[C@H](O)[C@H](CO)5)O)c(c4O)ccc(c4)C(=C(OC)3)Oc(c2C(=O)3)cc(c(c(O)2)O[C@@H]([C@@H](O)1)OC([C@@H]([C@@H]1O)O)CO)OC
M END
