Mol:LBST03020078
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 38 0 0 0 0 0 0 0 0999 V2000 10.5908 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5908 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7248 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 -0.7401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8588 0.2599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7248 0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9077 -1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9077 0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7248 -2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5908 -2.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5908 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6205 1.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5987 1.5200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7248 -4.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7248 -5.2401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5908 -5.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4568 -5.2401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4568 -4.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3229 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 2.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 3.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 -5.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3229 -5.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 4.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 4.4800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 5.0980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 5.7401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 4.1153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 0 0 0 0 4 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 13 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 18 28 1 6 0 0 0 20 29 1 1 0 0 0 16 23 1 1 0 0 0 14 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 27 1 0 0 0 0 9 16 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 S SKP 5 ID LBST03020078 FORMULA C27H32F6O3 EXACTMASS 518.22556409 AVERAGEMASS 518.5315992000001 SMILES C(C2)CC(=CC=C(C3)C(=C)[C@@H](O)C[C@H](O)3)[C@@H]([C@@](C)12)CC=C([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)1 M END