Mol:FL7AAGGL0011
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 55 60 0 0 0 0 0 0 0 0999 V2000 | + | 55 60 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.6611 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6611 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6611 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6611 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9467 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9467 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2322 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2322 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2322 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2322 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9467 1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9467 1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5177 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5177 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1967 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1967 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1967 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1967 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5177 1.4454 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.5177 1.4454 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9109 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9109 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6391 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6391 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3672 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3672 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3672 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3672 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6391 2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6391 2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9109 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9109 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6391 3.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6391 3.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3753 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3753 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0953 2.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0953 2.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9467 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9467 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0953 1.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0953 1.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0445 -0.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0445 -0.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4282 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4282 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7770 -0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7770 -0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9454 -1.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9454 -1.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7210 -2.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7210 -2.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4282 -3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4282 -3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2038 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2038 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4258 -0.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4258 -0.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7461 -2.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7461 -2.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3295 -3.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3295 -3.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1621 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1621 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5519 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5519 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3337 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3337 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0409 -1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0409 -1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6184 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6184 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9187 -0.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9187 -0.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0238 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0238 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7746 -1.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7746 -1.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6080 -1.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6080 -1.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2898 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2898 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8479 -1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8479 -1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2114 -1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2114 -1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5973 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5973 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0435 -0.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0435 -0.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6936 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6936 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7328 -1.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7328 -1.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4286 -1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4286 -1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6597 -1.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6597 -1.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2520 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2520 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.4948 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4948 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6557 -3.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6557 -3.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6283 -3.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6283 -3.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3736 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3736 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4948 -1.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4948 -1.2395 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 15 17 1 0 0 0 0 | + | 15 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 13 21 1 0 0 0 0 | + | 13 21 1 0 0 0 0 |
| − | 22 8 1 0 0 0 0 | + | 22 8 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
| − | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
| − | 34 39 1 0 0 0 0 | + | 34 39 1 0 0 0 0 |
| − | 35 40 1 0 0 0 0 | + | 35 40 1 0 0 0 0 |
| − | 29 32 1 0 0 0 0 | + | 29 32 1 0 0 0 0 |
| − | 24 22 1 0 0 0 0 | + | 24 22 1 0 0 0 0 |
| − | 41 42 1 1 0 0 0 | + | 41 42 1 1 0 0 0 |
| − | 42 43 1 1 0 0 0 | + | 42 43 1 1 0 0 0 |
| − | 44 43 1 1 0 0 0 | + | 44 43 1 1 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 46 41 1 0 0 0 0 | + | 46 41 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 |
| − | 44 20 1 0 0 0 0 | + | 44 20 1 0 0 0 0 |
| − | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
| − | 46 50 1 0 0 0 0 | + | 46 50 1 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 26 52 1 0 0 0 0 | + | 26 52 1 0 0 0 0 |
| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | 36 54 1 0 0 0 0 | + | 36 54 1 0 0 0 0 |
| − | M CHG 1 10 1 | + | M CHG 1 10 1 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 50 51 | + | M SAL 1 2 50 51 |
| − | M SBL 1 1 56 | + | M SBL 1 1 56 |
| − | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
| − | M SBV 1 56 0.5584 -0.5029 | + | M SBV 1 56 0.5584 -0.5029 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 52 53 | + | M SAL 2 2 52 53 |
| − | M SBL 2 1 58 | + | M SBL 2 1 58 |
| − | M SMT 2 ^ CH2OH | + | M SMT 2 ^ CH2OH |
| − | M SBV 2 58 0.0653 0.9152 | + | M SBV 2 58 0.0653 0.9152 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 54 55 | + | M SAL 3 2 54 55 |
| − | M SBL 3 1 60 | + | M SBL 3 1 60 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SBV 3 60 -0.7552 -0.0156 | + | M SBV 3 60 -0.7552 -0.0156 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL7AAGGL0011 | + | ID FL7AAGGL0011 |
| − | FORMULA C33H41O22 | + | FORMULA C33H41O22 |
| − | EXACTMASS 789.208947996 | + | EXACTMASS 789.208947996 |
| − | AVERAGEMASS 789.66544 | + | AVERAGEMASS 789.66544 |
| − | SMILES c(c61)(c(cc(c6)O)OC(C(O)5)OC(CO)C(O)C5O)cc(OC(O4)C(C(O)C(C(CO)4)O)OC(C3O)OC(CO)C(C3O)O)c(c(c2)cc(c(O)c2O)O)[o+1]1 | + | SMILES c(c61)(c(cc(c6)O)OC(C(O)5)OC(CO)C(O)C5O)cc(OC(O4)C(C(O)C(C(CO)4)O)OC(C3O)OC(CO)C(C3O)O)c(c(c2)cc(c(O)c2O)O)[o+1]1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
55 60 0 0 0 0 0 0 0 0999 V2000
-2.6611 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 1.4454 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.9109 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3672 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3672 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9109 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 3.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 2.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 1.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 -0.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 -0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 -1.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7210 -2.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 -3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -0.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7461 -2.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -3.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3337 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 -1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 -0.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0238 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -1.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -1.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 -1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 -0.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 -1.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4286 -1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6597 -1.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 -3.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 -3.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 -1.2395 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
15 17 1 0 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
13 21 1 0 0 0 0
22 8 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
29 32 1 0 0 0 0
24 22 1 0 0 0 0
41 42 1 1 0 0 0
42 43 1 1 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 41 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
44 20 1 0 0 0 0
50 51 1 0 0 0 0
46 50 1 0 0 0 0
52 53 1 0 0 0 0
26 52 1 0 0 0 0
54 55 1 0 0 0 0
36 54 1 0 0 0 0
M CHG 1 10 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 50 51
M SBL 1 1 56
M SMT 1 ^ CH2OH
M SBV 1 56 0.5584 -0.5029
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 52 53
M SBL 2 1 58
M SMT 2 ^ CH2OH
M SBV 2 58 0.0653 0.9152
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 54 55
M SBL 3 1 60
M SMT 3 CH2OH
M SBV 3 60 -0.7552 -0.0156
S SKP 5
ID FL7AAGGL0011
FORMULA C33H41O22
EXACTMASS 789.208947996
AVERAGEMASS 789.66544
SMILES c(c61)(c(cc(c6)O)OC(C(O)5)OC(CO)C(O)C5O)cc(OC(O4)C(C(O)C(C(CO)4)O)OC(C3O)OC(CO)C(C3O)O)c(c(c2)cc(c(O)c2O)O)[o+1]1
M END
