Mol:FL5FAAGL0039
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 54 59 0 0 0 0 0 0 0 0999 V2000 | + | 54 59 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.9522 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9522 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9522 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9522 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3959 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3959 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1604 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1604 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1604 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1604 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3959 1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3959 1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7167 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7167 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2730 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2730 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2730 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2730 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7167 1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7167 1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7167 -0.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7167 -0.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8291 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8291 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3961 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3961 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9631 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9631 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9631 2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9631 2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3961 2.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3961 2.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8291 2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8291 2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5083 1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5083 1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3959 -0.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3959 -0.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3427 2.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3427 2.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0775 1.2543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -4.0775 1.2543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.6505 0.6907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.6505 0.6907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -3.0358 0.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0358 0.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4425 0.9362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4425 0.9362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.8736 1.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8736 1.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5016 1.1419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.5016 1.1419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.5547 1.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5547 1.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0535 0.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0535 0.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6835 0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6835 0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5726 -0.9556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.5726 -0.9556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.9462 -0.9557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9462 -0.9557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.3964 -1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3964 -1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5503 -2.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.5503 -2.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.1768 -2.0022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.1768 -2.0022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.7265 -1.5665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.7265 -1.5665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.3016 -0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3016 -0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1761 -1.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1761 -1.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6042 -1.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6042 -1.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0207 -2.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0207 -2.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7705 -4.0605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 4.7705 -4.0605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 5.1007 -3.4353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 5.1007 -3.4353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 4.6243 -2.9793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 4.6243 -2.9793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 4.3680 -2.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 4.3680 -2.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 4.1592 -3.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1592 -3.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6290 -3.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 4.6290 -3.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 4.9589 -4.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9589 -4.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.7521 -3.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7521 -3.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.0116 -2.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0116 -2.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5763 -2.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5763 -2.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8971 -0.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8971 -0.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7368 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7368 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0671 2.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0671 2.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9689 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9689 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1570 -4.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1570 -4.5494 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
| − | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
| − | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
| − | 34 38 1 0 0 0 0 | + | 34 38 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 40 41 1 1 0 0 0 | + | 40 41 1 1 0 0 0 |
| − | 41 42 1 1 0 0 0 | + | 41 42 1 1 0 0 0 |
| − | 43 42 1 1 0 0 0 | + | 43 42 1 1 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 40 1 0 0 0 0 | + | 45 40 1 0 0 0 0 |
| − | 40 46 1 0 0 0 0 | + | 40 46 1 0 0 0 0 |
| − | 41 47 1 0 0 0 0 | + | 41 47 1 0 0 0 0 |
| − | 42 48 1 0 0 0 0 | + | 42 48 1 0 0 0 0 |
| − | 43 49 1 0 0 0 0 | + | 43 49 1 0 0 0 0 |
| − | 49 39 1 0 0 0 0 | + | 49 39 1 0 0 0 0 |
| − | 31 50 1 0 0 0 0 | + | 31 50 1 0 0 0 0 |
| − | 50 8 1 0 0 0 0 | + | 50 8 1 0 0 0 0 |
| − | 26 51 1 0 0 0 0 | + | 26 51 1 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 45 53 1 0 0 0 0 | + | 45 53 1 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 53 54 | + | M SAL 2 2 53 54 |
| − | M SBL 2 1 58 | + | M SBL 2 1 58 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 58 2.8108 -0.779 | + | M SVB 2 58 2.8108 -0.779 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 51 52 | + | M SAL 1 2 51 52 |
| − | M SBL 1 1 56 | + | M SBL 1 1 56 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 56 -3.7368 1.8677 | + | M SVB 1 56 -3.7368 1.8677 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGL0039 | + | ID FL5FAAGL0039 |
| − | KNApSAcK_ID C00005233 | + | KNApSAcK_ID C00005233 |
| − | NAME Kaempferol 3-gentiobioside-7-glucoside | + | NAME Kaempferol 3-gentiobioside-7-glucoside |
| − | CAS_RN 84543-10-2 | + | CAS_RN 84543-10-2 |
| − | FORMULA C33H40O21 | + | FORMULA C33H40O21 |
| − | EXACTMASS 772.206208342 | + | EXACTMASS 772.206208342 |
| − | AVERAGEMASS 772.6581 | + | AVERAGEMASS 772.6581 |
| − | SMILES c(c25)c(cc(c(C(C(=C(c(c6)ccc(c6)O)O5)O[C@@H](C(O)3)O[C@H](CO[C@H](O4)[C@H]([C@@H](O)[C@H](C(CO)4)O)O)[C@H](O)C3O)=O)2)O)O[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O | + | SMILES c(c25)c(cc(c(C(C(=C(c(c6)ccc(c6)O)O5)O[C@@H](C(O)3)O[C@H](CO[C@H](O4)[C@H]([C@@H](O)[C@H](C(CO)4)O)O)[C@H](O)C3O)=O)2)O)O[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
54 59 0 0 0 0 0 0 0 0999 V2000
-0.9522 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 -0.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 2.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 -0.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3427 2.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0775 1.2543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6505 0.6907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0358 0.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4425 0.9362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8736 1.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5016 1.1419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.5547 1.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0535 0.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -0.9556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9462 -0.9557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3964 -1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5503 -2.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1768 -2.0022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7265 -1.5665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.3016 -0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -1.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -1.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0207 -2.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 -4.0605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1007 -3.4353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6243 -2.9793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3680 -2.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1592 -3.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6290 -3.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.9589 -4.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7521 -3.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 -2.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -2.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -0.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 2.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9689 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 -4.5494 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
30 31 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 30 1 0 0 0 0
30 36 1 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
33 39 1 0 0 0 0
40 41 1 1 0 0 0
41 42 1 1 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 40 1 0 0 0 0
40 46 1 0 0 0 0
41 47 1 0 0 0 0
42 48 1 0 0 0 0
43 49 1 0 0 0 0
49 39 1 0 0 0 0
31 50 1 0 0 0 0
50 8 1 0 0 0 0
26 51 1 0 0 0 0
51 52 1 0 0 0 0
45 53 1 0 0 0 0
53 54 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 53 54
M SBL 2 1 58
M SMT 2 CH2OH
M SVB 2 58 2.8108 -0.779
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 51 52
M SBL 1 1 56
M SMT 1 CH2OH
M SVB 1 56 -3.7368 1.8677
S SKP 8
ID FL5FAAGL0039
KNApSAcK_ID C00005233
NAME Kaempferol 3-gentiobioside-7-glucoside
CAS_RN 84543-10-2
FORMULA C33H40O21
EXACTMASS 772.206208342
AVERAGEMASS 772.6581
SMILES c(c25)c(cc(c(C(C(=C(c(c6)ccc(c6)O)O5)O[C@@H](C(O)3)O[C@H](CO[C@H](O4)[C@H]([C@@H](O)[C@H](C(CO)4)O)O)[C@H](O)C3O)=O)2)O)O[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O
M END
