Mol:FL3FAAGS0071
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 57 62 0 0 0 0 0 0 0 0999 V2000 | + | 57 62 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.4658 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4658 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4658 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4658 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7513 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7513 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0369 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0369 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0369 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0369 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7513 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7513 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3224 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3224 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6079 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6079 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6079 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6079 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3224 2.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3224 2.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1066 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1066 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8210 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8210 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5355 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5355 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5355 3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5355 3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8210 3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8210 3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1066 3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1066 3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3224 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3224 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7513 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7513 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2818 3.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2818 3.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1854 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1854 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8352 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8352 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6576 0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6576 0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9413 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9413 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5804 1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5804 1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7579 2.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7579 2.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4741 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4741 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8135 1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8135 1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6483 0.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6483 0.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1614 0.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1614 0.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8760 1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8760 1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3493 1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3493 1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4719 0.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4719 0.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2813 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2813 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1031 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1031 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3934 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3934 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0369 -0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0369 -0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2151 -0.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2151 -0.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9247 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9247 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3704 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3704 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1268 -1.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1268 -1.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6643 -1.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6643 -1.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1854 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1854 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9666 -0.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9666 -0.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0608 -1.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0608 -1.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6285 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6285 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1741 -2.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1741 -2.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9066 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9066 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5329 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5329 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7091 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7091 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2966 -2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2966 -2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4716 -2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4716 -2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0591 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0591 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4716 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4716 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2966 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2966 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7648 -2.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7648 -2.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1066 -1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1066 -1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8328 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8328 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 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 |
| − | 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 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 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 21 28 1 0 0 0 0 | + | 21 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 27 31 2 0 0 0 0 | + | 27 31 2 0 0 0 0 |
| − | 27 32 1 0 0 0 0 | + | 27 32 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
| − | 36 35 1 1 0 0 0 | + | 36 35 1 1 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 33 1 0 0 0 0 | + | 38 33 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 33 40 1 0 0 0 0 | + | 33 40 1 0 0 0 0 |
| − | 34 41 1 0 0 0 0 | + | 34 41 1 0 0 0 0 |
| − | 35 42 1 0 0 0 0 | + | 35 42 1 0 0 0 0 |
| − | 39 43 2 0 0 0 0 | + | 39 43 2 0 0 0 0 |
| − | 39 44 1 0 0 0 0 | + | 39 44 1 0 0 0 0 |
| − | 36 30 1 0 0 0 0 | + | 36 30 1 0 0 0 0 |
| − | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
| − | 45 47 1 0 0 0 0 | + | 45 47 1 0 0 0 0 |
| − | 47 48 2 0 0 0 0 | + | 47 48 2 0 0 0 0 |
| − | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
| − | 49 50 2 0 0 0 0 | + | 49 50 2 0 0 0 0 |
| − | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
| − | 51 52 2 0 0 0 0 | + | 51 52 2 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 53 54 2 0 0 0 0 | + | 53 54 2 0 0 0 0 |
| − | 54 49 1 0 0 0 0 | + | 54 49 1 0 0 0 0 |
| − | 52 55 1 0 0 0 0 | + | 52 55 1 0 0 0 0 |
| − | 51 56 1 0 0 0 0 | + | 51 56 1 0 0 0 0 |
| − | 56 57 1 0 0 0 0 | + | 56 57 1 0 0 0 0 |
| − | 42 45 1 0 0 0 0 | + | 42 45 1 0 0 0 0 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAAGS0071 | + | ID FL3FAAGS0071 |
| − | FORMULA C37H34O20 | + | FORMULA C37H34O20 |
| − | EXACTMASS 798.164343528 | + | EXACTMASS 798.164343528 |
| − | AVERAGEMASS 798.65386 | + | AVERAGEMASS 798.65386 |
| − | SMILES c(O2)(c1)c(C(=O)C=C2c(c3)ccc(OC(C4OC(O6)C(C(O)C(C6C(O)=O)O)OC(=O)C=Cc(c5)ccc(O)c(OC)5)OC(C(O)=O)C(C4O)O)c3)c(cc(O)1)O | + | SMILES c(O2)(c1)c(C(=O)C=C2c(c3)ccc(OC(C4OC(O6)C(C(O)C(C6C(O)=O)O)OC(=O)C=Cc(c5)ccc(O)c(OC)5)OC(C(O)=O)C(C4O)O)c3)c(cc(O)1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
57 62 0 0 0 0 0 0 0 0999 V2000
-3.4658 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 2.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 3.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7579 2.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 0.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 0.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 0.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 -0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -0.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1268 -1.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6643 -1.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 -0.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 -1.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6285 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 -2.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2966 -2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 -2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 -2.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2966 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 -2.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 -1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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
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
7 17 2 0 0 0 0
3 18 1 0 0 0 0
14 19 1 0 0 0 0
20 1 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
26 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
24 19 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
38 39 1 0 0 0 0
33 40 1 0 0 0 0
34 41 1 0 0 0 0
35 42 1 0 0 0 0
39 43 2 0 0 0 0
39 44 1 0 0 0 0
36 30 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 49 1 0 0 0 0
52 55 1 0 0 0 0
51 56 1 0 0 0 0
56 57 1 0 0 0 0
42 45 1 0 0 0 0
S SKP 5
ID FL3FAAGS0071
FORMULA C37H34O20
EXACTMASS 798.164343528
AVERAGEMASS 798.65386
SMILES c(O2)(c1)c(C(=O)C=C2c(c3)ccc(OC(C4OC(O6)C(C(O)C(C6C(O)=O)O)OC(=O)C=Cc(c5)ccc(O)c(OC)5)OC(C(O)=O)C(C4O)O)c3)c(cc(O)1)O
M END
